From 79ad487580bc66689a82c6e49f929d0f6c25f54a Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 11 Mar 2026 01:52:05 +0100
Subject: [PATCH 01/18] Remove inp_mols_t structure

---
 python/vmol/main.py | 31 +++++++++++++++++++++----------
 src/api.c           |  8 ++++----
 src/mol/mol.h       |  1 +
 src/v/ac3_read.c    |  2 +-
 src/v/load.c        |  4 ++--
 src/v/tools.c       |  5 +----
 src/v/v.h           |  9 +--------
 7 files changed, 31 insertions(+), 29 deletions(-)

diff --git a/python/vmol/main.py b/python/vmol/main.py
index eb453e5..f8332a2 100644
--- a/python/vmol/main.py
+++ b/python/vmol/main.py
@@ -14,19 +14,30 @@
 c_int_p = ctypes.POINTER(c_int)
 
 
-class inp_mols_t(ctypes.Structure):  # noqa: N801
-    """C structure for the input molecule data, containing the number of atoms, charge array, coordinate array, and name."""
+class mol_t(ctypes.Structure):  # noqa: N801
+    """C structure for the input molecule data, containing the number of atoms, charge array, coordinate array, and name.
+
+    Declared in src/mol/mol.h as
+    ```
+        typedef struct {
+          double * r;
+          int    * q;
+          char   * name;
+          int      n;
+        } mol;
+    ```
+    """
 
     _fields_ = (
-            ("n", c_int),
-            ("q", c_int_p),
             ("r", c_double_p),
+            ("q", c_int_p),
             ("name", c_char_p),
+            ("n", c_int),
             )
 
 
 ARGS_T = (c_int, ctypes.POINTER(ctypes.c_char_p))
-INP_MOLS_T = (c_int, ctypes.POINTER(inp_mols_t))
+INP_MOLS_T = (c_int, ctypes.POINTER(mol_t))
 
 
 def mol2struct(get_element, mol):
@@ -49,7 +60,7 @@ def mol2struct(get_element, mol):
         mol (dict or ase.atoms.Atoms-like): The molecule to convert.
 
     Returns:
-        inp_mols_t: An instance of `inp_mols_t` with the fields set according to the input molecule.
+        mol_t: An instance of `mol_t` with the fields set according to the input molecule.
 
     Raises:
         TypeError: If mol is not a dictionary.
@@ -103,7 +114,7 @@ def mol2struct(get_element, mol):
     n = c_int(n)
     q = q.ctypes.data_as(c_int_p)
     r = r.ctypes.data_as(c_double_p)
-    in_str = inp_mols_t(n=n, q=q, r=r, name=name)
+    in_str = mol_t(n=n, q=q, r=r, name=name)
     in_str._keepalive = (n, q, r, name)  # keep strong references
     return in_str
 
@@ -245,10 +256,10 @@ def wrapped_func(argv: list[str], ...)
         ```
 
         If `add_molecules` is True, the function is also expected to take an integer
-        and a pointer to an array of `inp_mols_t` structures as additional arguments after the first two,
+        and a pointer to an array of `mol_t` structures as additional arguments after the first two,
         which represent the number of molecules and the molecule data, respectively, i.e.,
         ```
-        void func(int argc, char ** argv, int nmol, inp_mols_t * mols, ...) -> def wrapped_func(argv: list[str], mols: object or list[object], ...)
+        void func(int argc, char ** argv, int nmol, mol_t * mols, ...) -> def wrapped_func(argv: list[str], mols: object or list[object], ...)
         ```
         The decorator will convert a molecule or a list of molecules passed as the last argument to the wrapped function.
 
@@ -303,7 +314,7 @@ def myinner(*args):
             argc, argv, _argv = make_array(args[0], c_char_p, convert_func=lambda x: x.encode('utf-8'))
             args.pop(0)
             if add_molecules:
-                nmol, mols, _mols = make_array(args[0], inp_mols_t, convert_func=lambda x: mol2struct(self.f.get_element, x))
+                nmol, mols, _mols = make_array(args[0], mol_t, convert_func=lambda x: mol2struct(self.f.get_element, x))
                 args.pop(0)
                 args = [nmol, mols, *args]
             args = [argc, argv, *args]
diff --git a/src/api.c b/src/api.c
index 9eb9cbf..690b5d4 100644
--- a/src/api.c
+++ b/src/api.c
@@ -5,9 +5,9 @@
 #define FREE0(PTR) { free(PTR); PTR = NULL; }
 
 struct {
-  int n_inp_mols;
-  inp_mols_t * inp_mols;
+  mol * inp_mols;
   char * out_str;
+  int n_inp_mols;
 } globals;
 
 char * main_wrap_out(int argc, char * argv[], int * ret) {
@@ -16,7 +16,7 @@ char * main_wrap_out(int argc, char * argv[], int * ret) {
   return globals.out_str;
 }
 
-int main_wrap_in(int argc, char * argv[], int n_inp_mols, inp_mols_t * inp_mols) {
+int main_wrap_in(int argc, char * argv[], int n_inp_mols, mol * inp_mols) {
   globals.inp_mols = inp_mols;
   globals.n_inp_mols = n_inp_mols;
   int ret = main(argc, argv);
@@ -26,7 +26,7 @@ int main_wrap_in(int argc, char * argv[], int n_inp_mols, inp_mols_t * inp_mols)
 }
 
 char * main_wrap_in_out(int argc, char * argv[],
-                        int n_inp_mols, inp_mols_t * inp_mols,
+                        int n_inp_mols, mol * inp_mols,
                         int * ret){
   globals.out_str = calloc(PRINTBUFLEN, 1);
   *ret = main_wrap_in(argc, argv, n_inp_mols, inp_mols);
diff --git a/src/mol/mol.h b/src/mol/mol.h
index ded41fd..7c08029 100644
--- a/src/mol/mol.h
+++ b/src/mol/mol.h
@@ -6,6 +6,7 @@
 typedef struct {
   double * r;
   int    * q;
+  char   * name;
   int      n;
 } mol;
 
diff --git a/src/v/ac3_read.c b/src/v/ac3_read.c
index 57cf11f..8493256 100644
--- a/src/v/ac3_read.c
+++ b/src/v/ac3_read.c
@@ -46,7 +46,7 @@ atcoord * atcoord_fill(int n, txyz * a, const char * fname, int b, int center, i
     r3cp(m->r+i*3, a[i].r);
   }
   if(inertia){
-    mol M = {.n=m->n, .q=m->q, .r=m->r};
+    mol M = {.n=n, .q=m->q, .r=m->r, .name=NULL};
     position(&M, NULL, 1);
   }
   if(center){
diff --git a/src/v/load.c b/src/v/load.c
index 6826a92..b6c42a0 100644
--- a/src/v/load.c
+++ b/src/v/load.c
@@ -166,7 +166,7 @@ void * read_files(drawpars * dp){
   return ent;
 }
 
-atcoords * get_in_str(int N, inp_mols_t * inp_mols, drawpars * dp){
+atcoords * get_in_str(int N, mol * inp_mols, drawpars * dp){
 
   for(int i=0; i<dp->input_files_n; i++){
     PRINT_WARN("ignoring file '%s'\n", dp->input_files[i]);
@@ -188,7 +188,7 @@ atcoords * get_in_str(int N, inp_mols_t * inp_mols, drawpars * dp){
   txyz * xyz = malloc(sizeof(txyz)*nmax);
 
   for(int i=0; i<N; i++){
-    inp_mols_t * inmol = inp_mols + i;
+    mol * inmol = inp_mols + i;
     for(int i=0; i<inmol->n; i++){
       xyz[i].t = inmol->q[i];
       r3cp(xyz[i].r, inmol->r+i*3);
diff --git a/src/v/tools.c b/src/v/tools.c
index e1fbca7..886bd6e 100644
--- a/src/v/tools.c
+++ b/src/v/tools.c
@@ -87,10 +87,7 @@ void vibro_text(modestr * ms, drawpars * dp){
 void pg(atcoord * a, styp s, double symtol){
 
   int n = a->n;
-  mol m;
-  m.n = n;
-  m.q = a->q;
-  m.r = malloc(sizeof(double )*n*3);
+  mol m = {.n = n, .q = a->q, .r=malloc(sizeof(double)*n*3), .name=NULL};
   veccp  (n*3,  m.r, a->r);
   vecscal(n*3,  m.r, AB);
 
diff --git a/src/v/v.h b/src/v/v.h
index c64159f..947b1f0 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -114,16 +114,9 @@ typedef struct {
   double r[3];
 } txyz;
 
-typedef struct {
-  int      n;
-  int    * q;
-  double * r;
-  char   * name;
-} inp_mols_t;
-
 
 // load.c
-atcoords * get_in_str(int N, inp_mols_t * inp_mols, drawpars * dp);
+atcoords * get_in_str(int N, mol * inp_mols, drawpars * dp);
 void acs_readmore  (FILE * f, int b, int center, int inertia, int bohr, atcoords * acs, const char * fname);
 void * read_files(drawpars * dp);
 // scale.c

From f657f3a1bcf5c0f82f15bf8d4573394e0f519650 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 11 Mar 2026 02:33:32 +0100
Subject: [PATCH 02/18] Simplify reading a mol from python

---
 obj/v/ac3_read.d |  2 +-
 src/api.c        |  2 +-
 src/v/ac3_read.c | 38 +++++++++++++++++++++++++++++++-------
 src/v/load.c     | 28 ++++++++++------------------
 src/v/v.h        |  4 ++--
 5 files changed, 45 insertions(+), 29 deletions(-)

diff --git a/obj/v/ac3_read.d b/obj/v/ac3_read.d
index 1fcc562..9fc7a3a 100644
--- a/obj/v/ac3_read.d
+++ b/obj/v/ac3_read.d
@@ -1,2 +1,2 @@
 obj/v/ac3_read.o obj-pic/v/ac3_read.o: src/v/ac3_read.c src/v/v.h \
- src/mol/mol.h src/mol/common.h src/math/vec3.h
+ src/mol/mol.h src/mol/common.h src/math/vecn.h src/math/vec3.h
diff --git a/src/api.c b/src/api.c
index 690b5d4..cd30079 100644
--- a/src/api.c
+++ b/src/api.c
@@ -81,7 +81,7 @@ void * READ_FILES(drawpars * dp){
     ret = read_files(dp);
   }
   else{
-    ret = get_in_str(globals.n_inp_mols, globals.inp_mols, dp);
+    ret = acs_from_var(globals.n_inp_mols, globals.inp_mols, dp);
   }
   FREE0(dp->input_files);
   return ret;
diff --git a/src/v/ac3_read.c b/src/v/ac3_read.c
index 8493256..4920802 100644
--- a/src/v/ac3_read.c
+++ b/src/v/ac3_read.c
@@ -1,11 +1,23 @@
 #include "v.h"
+#include "vecn.h"
 #include "vec3.h"
 
 
 #define END(S,X) ( (S)->X + (X##_size)/sizeof(*((S)->X)) )
 
 
-atcoord * atcoord_fill(int n, txyz * a, const char * fname, int b, int center, int inertia, int bohr){
+atcoord * atcoord_fill(int n_, void * a, const char * fname, int b, int center, int inertia, int bohr){
+
+  // n_>0 and fname is not NULL => a is (txyz *)
+  // n_<0 and fname is NULL     => a is (mol *)
+
+  int n;
+  if(n_<0){
+    n = ((mol *)a)->n;
+  }
+  else{
+    n = n_;
+  }
 
   size_t q_size = sizeof(int   ) * n;
   size_t r_size = sizeof(double) * n*3;
@@ -36,14 +48,26 @@ atcoord * atcoord_fill(int n, txyz * a, const char * fname, int b, int center, i
   }
 
   memset(m->sym, 0, sizeof(m->sym));
-  m->fname = fname;
 
-  for(int i=0; i<n; i++){
-    m->q[i] = a[i].t;
-    if(bohr){
-      r3scal(a[i].r, BA);
+  if(n_<0){
+    mol * m0 = a;
+    for(int i=0; i<n; i++){
+      m->q[i] = m0->q[i];
+      r3cp(m->r+i*3, m0->r+i*3);
+    }
+    m->fname = m0->name;
+  }
+  else{
+    txyz * xyz = a;
+    for(int i=0; i<n; i++){
+      m->q[i] = xyz[i].t;
+      r3cp(m->r+i*3, xyz[i].r);
     }
-    r3cp(m->r+i*3, a[i].r);
+    m->fname = fname;
+  }
+
+  if(bohr){
+    vecscal(n*3, m->r, BA);
   }
   if(inertia){
     mol M = {.n=n, .q=m->q, .r=m->r, .name=NULL};
diff --git a/src/v/load.c b/src/v/load.c
index b6c42a0..c703b14 100644
--- a/src/v/load.c
+++ b/src/v/load.c
@@ -166,7 +166,7 @@ void * read_files(drawpars * dp){
   return ent;
 }
 
-atcoords * get_in_str(int N, mol * inp_mols, drawpars * dp){
+atcoords * acs_from_var(int n, mol * m, drawpars * dp){
 
   for(int i=0; i<dp->input_files_n; i++){
     PRINT_WARN("ignoring file '%s'\n", dp->input_files[i]);
@@ -177,30 +177,22 @@ atcoords * get_in_str(int N, mol * inp_mols, drawpars * dp){
   dp->task = AT3COORDS;
 
   atcoords * acs = malloc(sizeof(atcoords));
-  acs->Nmem = N;
+  acs->Nmem = acs->n = n;
   acs->m = malloc(acs->Nmem*sizeof(atcoord *));
-  acs->n = N;
 
-  int nmax = 0;
-  for(int i=0; i<N; i++){
-    nmax = MAX(nmax, inp_mols[i].n);
+  for(int i=0; i<n; i++){
+    acs->m[i] = atcoord_fill(-1, m+i, NULL, dp->b, dp->center, dp->inertia, dp->bohr);
   }
-  txyz * xyz = malloc(sizeof(txyz)*nmax);
 
-  for(int i=0; i<N; i++){
-    mol * inmol = inp_mols + i;
-    for(int i=0; i<inmol->n; i++){
-      xyz[i].t = inmol->q[i];
-      r3cp(xyz[i].r, inmol->r+i*3);
-    }
-    acs->m[i] = atcoord_fill(inmol->n, xyz, inmol->name, dp->b, dp->center, dp->inertia, dp->bohr);
-  }
-
-  free(xyz);
   fill_nf(acs, 0);
   dp->scale = acs_scale(acs);
   newmol_prep(acs, dp);
-  intcoord_check(nmax, dp->z);
+
+  int natmax = 0;
+  for(int i=0; i<n; i++){
+    natmax = MAX(natmax, m[i].n);
+  }
+  intcoord_check(natmax, dp->z);
 
   return acs;
 }
diff --git a/src/v/v.h b/src/v/v.h
index 947b1f0..a840a71 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -116,7 +116,7 @@ typedef struct {
 
 
 // load.c
-atcoords * get_in_str(int N, mol * inp_mols, drawpars * dp);
+atcoords * acs_from_var(int n, mol * m, drawpars * dp);
 void acs_readmore  (FILE * f, int b, int center, int inertia, int bohr, atcoords * acs, const char * fname);
 void * read_files(drawpars * dp);
 // scale.c
@@ -125,7 +125,7 @@ double acs_scale(atcoords * acs);
 // mode_read.c
 modestr * mode_read(FILE * f, int na);
 // ac3_read*.c
-atcoord * atcoord_fill(int n, txyz * a, const char * fname, int b, int center, int inertia, int bohr);
+atcoord * atcoord_fill(int n_, void * a, const char * fname, int b, int center, int inertia, int bohr);
 atcoord * ac3_read(FILE * f, int b, int center, int inertia, int bohr, const char * fname, format_t * format);
 txyz * ac3_read_in (int * n_p, int * zmat, FILE * f);
 txyz * ac3_read_out(int * n_p, FILE * f);

From c9414d6023a47b5b78d7aa52056661fe79ab3cfa Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 11 Mar 2026 08:50:57 +0100
Subject: [PATCH 03/18] Simplify pg()

---
 src/v/evr.c      | 2 +-
 src/v/headless.c | 6 +++---
 src/v/tools.c    | 4 ++--
 src/v/v.h        | 2 +-
 4 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/v/evr.c b/src/v/evr.c
index 80a647f..1389ab9 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -491,7 +491,7 @@ void kp_pg(void * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
     atcoord * ac = ((atcoords *)ent)->m[dp->n];
     if(!ac->sym[0]){
-      pg(ac, ac->sym, dp->symtol);
+      pg(ac, dp->symtol);
       redraw_ac3(ent, dp);
     }
   }
diff --git a/src/v/headless.c b/src/v/headless.c
index 0673d4d..8f4698f 100644
--- a/src/v/headless.c
+++ b/src/v/headless.c
@@ -29,9 +29,9 @@ void run_commands(FILE * f, char * command, drawpars * dp, void * ent){
         kp_print(ent, dp); break;
       case('.'):
         {
-          styp sym;
-          pg(((atcoords *)ent)->m[dp->n], sym, dp->symtol);
-          PRINTOUT(stdout, "%s\n", sym);
+          atcoord * ac = ((atcoords *)ent)->m[dp->n];
+          pg(ac, dp->symtol);
+          PRINTOUT(stdout, "%s\n", ac->sym);
         }; break;
 
       case(' '):
diff --git a/src/v/tools.c b/src/v/tools.c
index 886bd6e..b6b1d7f 100644
--- a/src/v/tools.c
+++ b/src/v/tools.c
@@ -84,7 +84,7 @@ void vibro_text(modestr * ms, drawpars * dp){
   return;
 }
 
-void pg(atcoord * a, styp s, double symtol){
+void pg(atcoord * a, double symtol){
 
   int n = a->n;
   mol m = {.n = n, .q = a->q, .r=malloc(sizeof(double)*n*3), .name=NULL};
@@ -92,7 +92,7 @@ void pg(atcoord * a, styp s, double symtol){
   vecscal(n*3,  m.r, AB);
 
   molsym * ms = pointgroup(&m, symtol*AB);
-  strcpy(s, ms->s);
+  snprintf(a->sym, sizeof(styp), "%s", ms->s);
 
   free(m.r);
   free(ms);
diff --git a/src/v/v.h b/src/v/v.h
index a840a71..8d834b2 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -173,7 +173,7 @@ void acs_free(atcoords * acs);
 void newmol_prep(atcoords * acs, drawpars * dp);
 void ac3_text(atcoord * ac, drawpars * dp);
 void vibro_text(modestr * ms, drawpars * dp);
-void pg(atcoord * a, styp s, double symtol);
+void pg(atcoord * a, double symtol);
 
 // headless.c
 void run_commands(FILE * f, char * command, drawpars * dp, void * ent);

From 7f3521c8640f3668076d336c1ca44ff528a2e5eb Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 11 Mar 2026 09:26:57 +0100
Subject: [PATCH 04/18] Check for NULL pointers

---
 src/api.c         | 15 ++++++++++++++-
 src/v/mode_read.c |  4 +++-
 2 files changed, 17 insertions(+), 2 deletions(-)

diff --git a/src/api.c b/src/api.c
index cd30079..d81d201 100644
--- a/src/api.c
+++ b/src/api.c
@@ -12,6 +12,10 @@ struct {
 
 char * main_wrap_out(int argc, char * argv[], int * ret) {
   globals.out_str = calloc(PRINTBUFLEN, 1);
+  if(!globals.out_str){
+    *ret = -1;
+    return NULL;
+  }
   *ret = main(argc, argv);
   return globals.out_str;
 }
@@ -29,6 +33,10 @@ char * main_wrap_in_out(int argc, char * argv[],
                         int n_inp_mols, mol * inp_mols,
                         int * ret){
   globals.out_str = calloc(PRINTBUFLEN, 1);
+  if(!globals.out_str){
+    *ret = -1;
+    return NULL;
+  }
   *ret = main_wrap_in(argc, argv, n_inp_mols, inp_mols);
   return globals.out_str;
 }
@@ -65,7 +73,12 @@ void PRINTOUT(FILE * f, char * format, ...){
 
     if(m >= size){
       N = m < N ? N * 2 : N + 2*m;
-      globals.out_str = realloc(globals.out_str, N);
+      char * tmp = realloc(globals.out_str, N);
+      if(!tmp){
+        PRINT_ERR("cannot reallocate output buffer\n");
+        abort();
+      }
+      globals.out_str = tmp;
       va_start(args, format);
       vsnprintf(globals.out_str+n, N-n, format, args);
       va_end(args);
diff --git a/src/v/mode_read.c b/src/v/mode_read.c
index f2845c9..8b6569c 100644
--- a/src/v/mode_read.c
+++ b/src/v/mode_read.c
@@ -69,7 +69,9 @@ modestr * mode_read (FILE * f, int na){
       break;
     }
   }
-  fgets(s, sizeof(s), f);
+  if (!fgets(s, sizeof(s), f)){
+    return NULL;
+  }
   while(1){
     if (!fgets(s, sizeof(s), f)) {
       return NULL;

From e8a4df57e1da9aa0ac0e2cd25d49b8d635793b5e Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 11 Mar 2026 12:21:45 +0100
Subject: [PATCH 05/18] Do not overwrite input atom symbols

+ cleanup macro
---
 src/mol/inertia.c | 25 +++++++++++++++----------
 src/v/get_atpar.c |  7 ++++---
 2 files changed, 19 insertions(+), 13 deletions(-)

diff --git a/src/mol/inertia.c b/src/mol/inertia.c
index 5330345..404a262 100644
--- a/src/mol/inertia.c
+++ b/src/mol/inertia.c
@@ -4,6 +4,16 @@
 
 #define EPS 1e-10
 
+static inline void swap_ev(double d[3], double I_b[9], int i, int j){
+  double td = d[i];
+  d[i] = d[j];
+  d[j] = td;
+  double tb[3];
+  r3cp(tb, I_b+i*3);
+  r3cp(I_b+i*3, I_b+j*3);
+  r3cp(I_b+j*3, tb);
+}
+
 static const double amass[]={
   #include "masses.h"
 };
@@ -60,23 +70,18 @@ void position(mol * m, double d[3], int preserve_chirality){
   double I_b[9]={1,0,0, 0,1,0, 0,0,1};
   jacobi(I_t, I_b, d, 3, 1e-15, 20, NULL);
 
-#if 1
-#define SWITCH(I,J) { double td, tb[3];\
-                      td = d[I];          d[I] = d[J];            d[J] = td; \
-                      r3cp(tb, I_b+I*3);  r3cp(I_b+I*3, I_b+J*3); r3cp(I_b+J*3, tb); }
   //sort ev
-  if(d[0]<d[1]) SWITCH(0,1);
-  if(d[1]<d[2]) SWITCH(1,2);
-  if(d[0]<d[1]) SWITCH(0,1);
-  SWITCH(0,2);
+  if(d[0]<d[1]) swap_ev(d, I_b, 0, 1);
+  if(d[1]<d[2]) swap_ev(d, I_b, 1, 2);
+  if(d[0]<d[1]) swap_ev(d, I_b, 0, 1);
+  swap_ev(d, I_b, 0, 2);
   // make improper rotations proper
   if(preserve_chirality && mat3det(I_b)<0.0){
-    SWITCH(0,1);
+    swap_ev(d, I_b, 0, 1);
   }
   // rotate the molecule around y-axis by π
   r3scal(I_b,   -1.0);
   r3scal(I_b+6, -1.0);
-#endif
 
   for(int i=0; i<m->n; i++){
     double u[3];
diff --git a/src/v/get_atpar.c b/src/v/get_atpar.c
index 325c929..7114a12 100644
--- a/src/v/get_atpar.c
+++ b/src/v/get_atpar.c
@@ -57,13 +57,14 @@ int get_element(styp s){
     return (int)q;
   }
 
-  s[0] = toupper(s[0]);
+  styp ts = "";
+  ts[0] = toupper(s[0]);
   for(int i=1; s[i]; i++){
-    s[i] = tolower(s[i]);
+    ts[i] = tolower(s[i]);
   }
 
   for(int q=1; q<=NATOMS; q++){
-    if(!strncmp(s, aname[q], NAMELEN)){
+    if(!strncmp(ts, aname[q], NAMELEN)){
       return q;
     }
   }

From be11dfb7ee00247b66e6d8813dc88dc42eebe0a6 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 11 Mar 2026 12:48:44 +0100
Subject: [PATCH 06/18] Get rid of magic numbers (1)

---
 src/v/ac3_draw.c | 7 +++++--
 src/v/bonds.c    | 3 ++-
 src/v/evr.c      | 3 ++-
 src/v/loop.c     | 4 +++-
 src/v/scale.c    | 4 +++-
 5 files changed, 15 insertions(+), 6 deletions(-)

diff --git a/src/v/ac3_draw.c b/src/v/ac3_draw.c
index fe85e91..0429906 100644
--- a/src/v/ac3_draw.c
+++ b/src/v/ac3_draw.c
@@ -1,6 +1,9 @@
 #include "v.h"
 #include "x.h"
 
+#define BOND_OFFSET 0.666          // bond line starts this fraction of the atom radius away from the atom center
+#define RESOL_SCALE (128.0/768.0)  // reference resolution for atom sizes
+
 extern int W,H;
 extern int       screen;
 extern Display * dis;
@@ -42,7 +45,7 @@ void ac3_draw(atcoord * ac, double r0, double scale, double xy0[2], int b, int n
   int   * ks = (b>0) ? malloc(sizeof(int)*n) : NULL;
 
   double d     = MIN(H,W) * scale;
-  double resol = MIN(H,W) * (128.0/768.0);
+  double resol = MIN(H,W) * RESOL_SCALE;
   double r1  = r0 * resol * scale;
 
   for(int k=0; k<n; k++){
@@ -99,7 +102,7 @@ void ac3_draw(atcoord * ac, double r0, double scale, double xy0[2], int b, int n
         if(r2d < 1e-15){
           continue;
         }
-        double dd = 0.666 * r / sqrt(r2d);
+        double dd = BOND_OFFSET * r / sqrt(r2d);
         XDrawLine(dis, canv, gc_black, x+dd*dx, y+dd*dy, x1, y1);
         if(b==2){
           char text[16];
diff --git a/src/v/bonds.c b/src/v/bonds.c
index e13a6f5..8534273 100644
--- a/src/v/bonds.c
+++ b/src/v/bonds.c
@@ -1,6 +1,7 @@
 #include "v.h"
 #include "vec3.h"
 
+#define DMAX_SCALE 2.01  // look for bonds within max. atom diameter + eps
 #define boxnumber(BOX,NB) (BOX[0]*NB[1]*NB[2] + BOX[1]*NB[2] + BOX[2])
 
 static int cmpint(const void * p1, const void * p2){
@@ -34,7 +35,7 @@ static void makelist(int bsize_max, int * bsize, int * list,
 
 static void bonds_add(double rl, double bmax, atcoord * ac){
 
-  double dmax = (bmax > 0.0) ? bmax : (2.01 * rl * getmaxradius(ac->n, ac->q));
+  double dmax = (bmax > 0.0) ? bmax : (DMAX_SCALE * rl * getmaxradius(ac->n, ac->q));
 
   double rmin[3], rmax[3];
   r3cp(rmin, ac->r);
diff --git a/src/v/evr.c b/src/v/evr.c
index 1389ab9..0aa0ee6 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -8,6 +8,7 @@ static const double step_move = 0.2;
 static const double step_zoom = 1.1;
 static const double step_r    = 1.1;
 static const double step_mod  = 0.03125;
+static const double rl_move_pbc_scale = 0.9;
 
 static void redraw_ac3(void * ent, drawpars * dp){
   atcoord * ac = ((atcoords *)ent)->m[dp->n];
@@ -310,7 +311,7 @@ static void move_pbc(atcoords * acs, drawpars * dp, int dir, double d){
     }
     if(dp->b>0){
       acs->m[i]->bond_flag = 0;
-      acs->m[i]->bond_rl *= 0.9;
+      acs->m[i]->bond_rl *= rl_move_pbc_scale;
     }
   }
   return;
diff --git a/src/v/loop.c b/src/v/loop.c
index b8409f0..ab56dec 100644
--- a/src/v/loop.c
+++ b/src/v/loop.c
@@ -2,6 +2,8 @@
 #include "x.h"
 #include "evr.h"
 
+#define VIBRO_SUBSTEPS 4
+
 extern int W,H;
 extern Display * dis;
 extern Window    win;
@@ -129,7 +131,7 @@ void main_loop(void * ent, drawpars * dp, ptf kp[NKP]){
          * because we need an XEvent to reiterate the main loop.
          * Alternatively, we can send an event manually.
          */
-        if(++tr == 4){
+        if(++tr == VIBRO_SUBSTEPS){
           tr = 0;
           dp->t++;
         }
diff --git a/src/v/scale.c b/src/v/scale.c
index 189b988..18e6025 100644
--- a/src/v/scale.c
+++ b/src/v/scale.c
@@ -1,6 +1,8 @@
 #include "v.h"
 #include "vec3.h"
 
+#define VIEWPORT_FILL 0.5  // molecule fills this fraction of the viewport
+
 double ac3_scale(atcoord * ac){
   double center[3] = {};
   for(int k=0; k<ac->n; k++){
@@ -13,7 +15,7 @@ double ac3_scale(atcoord * ac){
     double d2  = r3d2(center, ac->r+3*k);
     d2max = MAX(d2max, d2+rad*rad);
   }
-  return 0.5 / sqrt(d2max);
+  return VIEWPORT_FILL / sqrt(d2max);
 }
 
 double acs_scale(atcoords * acs){

From 85548640eb4bed0570b089b283ab2d793d407648 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Fri, 13 Mar 2026 02:48:28 +0100
Subject: [PATCH 07/18] Refactor coordinate readers

Fix: if zmat and units=bohr, the unit conversion was made
     before finishing the zmat -> cart conversion,
     and the molecule was broken
---
 obj/math/zmat.d      |   2 +
 obj/v/ac3_read_in.d  |   4 +-
 obj/v/ac3_read_out.d |   2 +-
 src/math/3d.h        |   6 ++
 src/math/zmat.c      |  62 ++++++++++++
 src/mol/mol.h        |  10 +-
 src/v/ac3_read.c     |  75 ++++----------
 src/v/ac3_read_in.c  | 232 ++++++++++++++++++++-----------------------
 src/v/ac3_read_out.c |  35 ++++---
 src/v/ac3_read_xyz.c |  16 +--
 src/v/load.c         |   2 +-
 src/v/v.h            |  14 +--
 12 files changed, 249 insertions(+), 211 deletions(-)
 create mode 100644 obj/math/zmat.d
 create mode 100644 src/math/zmat.c

diff --git a/obj/math/zmat.d b/obj/math/zmat.d
new file mode 100644
index 0000000..fd6fbda
--- /dev/null
+++ b/obj/math/zmat.d
@@ -0,0 +1,2 @@
+obj/math/zmat.o obj-pic/math/zmat.o: src/math/zmat.c src/math/3d.h \
+ src/math/matrix.h src/math/vecn.h src/math/vec3.h
diff --git a/obj/v/ac3_read_in.d b/obj/v/ac3_read_in.d
index c91c418..4ee71dd 100644
--- a/obj/v/ac3_read_in.d
+++ b/obj/v/ac3_read_in.d
@@ -1,3 +1,3 @@
 obj/v/ac3_read_in.o obj-pic/v/ac3_read_in.o: src/v/ac3_read_in.c \
- src/v/v.h src/mol/mol.h src/mol/common.h src/math/vec3.h src/math/3d.h \
- src/math/matrix.h src/math/vecn.h
+ src/v/v.h src/mol/mol.h src/mol/common.h src/math/3d.h src/math/matrix.h \
+ src/math/vecn.h src/math/vec3.h
diff --git a/obj/v/ac3_read_out.d b/obj/v/ac3_read_out.d
index 725c44c..e2ff908 100644
--- a/obj/v/ac3_read_out.d
+++ b/obj/v/ac3_read_out.d
@@ -1,2 +1,2 @@
 obj/v/ac3_read_out.o obj-pic/v/ac3_read_out.o: src/v/ac3_read_out.c \
- src/v/v.h src/mol/mol.h src/mol/common.h
+ src/v/v.h src/mol/mol.h src/mol/common.h src/math/vec3.h
diff --git a/src/math/3d.h b/src/math/3d.h
index c905d6b..04f9de9 100644
--- a/src/math/3d.h
+++ b/src/math/3d.h
@@ -1,6 +1,12 @@
 #include "matrix.h"
 
+#define DEG2RAD (M_PI/180.0)
+
 void rotmx0_update(double mx[9], double mx1[9], double phi, int axis);
 void rot3d (int n, double * r, double m[9]);
 void rotmx (double * rot, double * u, double phi);
 void rot_around_perp(double rot[9], double dx, double dy, double factor);
+
+int zmat2cart(int n, double r[3],
+              double a[3], double b[3], double c[3],
+              double R,  double phi, double theta);
diff --git a/src/math/zmat.c b/src/math/zmat.c
new file mode 100644
index 0000000..e90eb5b
--- /dev/null
+++ b/src/math/zmat.c
@@ -0,0 +1,62 @@
+#include "3d.h"
+#include "vec3.h"
+
+#define EPS 1e-15
+
+int zmat2cart(int n, double r[3],
+              double a[3], double b[3], double c[3],
+              double R,  double phi, double theta){
+
+  if(n == 0){
+    r[0] = r[1] = r[2] = 0.0;
+  }
+
+  else if(n == 1){
+    r[0] = a[0];
+    r[1] = a[1] + R;
+    r[2] = a[2];
+  }
+
+  else if(n == 2){
+    r[0] = a[0] + R * sqrt( 1 - cos(phi)*cos(phi) );
+    r[1] = a[1] + ( (b[1]<a[1])?-1.0:+1.0 ) * R * cos(phi);
+    r[2] = a[2];
+  }
+
+  else{
+
+    double ab[3], bc[3];
+    double r1[3], r2[3];
+    double perp[3];
+    double rot[9];
+    double t;
+
+    r3diff(ab, b, a);
+    t = r3dot(ab,ab);
+    if(t<EPS){
+      return 1;
+    }
+    r3scal(ab, 1.0/sqrt(t));
+
+    r3cp   (r1, a);
+    r3adds (r1, ab, R);
+
+    r3diff(bc, b, c);
+    r3x(perp, ab, bc);
+    t = r3dot(perp,perp);
+    if(t<EPS){
+      return 1;
+    }
+    r3scal(perp, 1.0/sqrt(t));
+
+    r3min (r1, a);
+    rotmx (rot, perp, -phi);
+    r3mx  (r2, r1, rot);
+    rotmx (rot, ab, theta);
+    r3mx  (r, r2, rot);
+    r3add (r, a);
+
+  }
+
+  return 0;
+}
diff --git a/src/mol/mol.h b/src/mol/mol.h
index 7c08029..bc03478 100644
--- a/src/mol/mol.h
+++ b/src/mol/mol.h
@@ -6,10 +6,18 @@
 typedef struct {
   double * r;
   int    * q;
-  char   * name;
+  const char * name;
   int      n;
 } mol;
 
+static inline mol * alloc_mol(int n){
+  mol * m = calloc(sizeof(mol)+3*n*sizeof(double)+n*sizeof(int), 1);
+  m->n = n;
+  m->r = (double *)(m + 1);
+  m->q = (int *)(m->r + 3*n);
+  return m;
+}
+
 void   position(mol * m, double d[3], int preserve_chirality);
 void   center_mol(int n, double * r, int * q);
 
diff --git a/src/v/ac3_read.c b/src/v/ac3_read.c
index 4920802..634f76c 100644
--- a/src/v/ac3_read.c
+++ b/src/v/ac3_read.c
@@ -2,22 +2,11 @@
 #include "vecn.h"
 #include "vec3.h"
 
-
 #define END(S,X) ( (S)->X + (X##_size)/sizeof(*((S)->X)) )
 
+atcoord * atcoord_fill(mol * m0, int b, int center, int inertia, int bohr){
 
-atcoord * atcoord_fill(int n_, void * a, const char * fname, int b, int center, int inertia, int bohr){
-
-  // n_>0 and fname is not NULL => a is (txyz *)
-  // n_<0 and fname is NULL     => a is (mol *)
-
-  int n;
-  if(n_<0){
-    n = ((mol *)a)->n;
-  }
-  else{
-    n = n_;
-  }
+  int n = m0->n;
 
   size_t q_size = sizeof(int   ) * n;
   size_t r_size = sizeof(double) * n*3;
@@ -49,29 +38,18 @@ atcoord * atcoord_fill(int n_, void * a, const char * fname, int b, int center,
 
   memset(m->sym, 0, sizeof(m->sym));
 
-  if(n_<0){
-    mol * m0 = a;
-    for(int i=0; i<n; i++){
-      m->q[i] = m0->q[i];
-      r3cp(m->r+i*3, m0->r+i*3);
-    }
-    m->fname = m0->name;
-  }
-  else{
-    txyz * xyz = a;
-    for(int i=0; i<n; i++){
-      m->q[i] = xyz[i].t;
-      r3cp(m->r+i*3, xyz[i].r);
-    }
-    m->fname = fname;
+  for(int i=0; i<n; i++){
+    m->q[i] = m0->q[i];
+    r3cp(m->r+i*3, m0->r+i*3);
   }
+  m->fname = m0->name;
 
   if(bohr){
     vecscal(n*3, m->r, BA);
   }
   if(inertia){
-    mol M = {.n=n, .q=m->q, .r=m->r, .name=NULL};
-    position(&M, NULL, 1);
+    // should not change m0
+    position(&((mol){.n=n, .q=m->q, .r=m->r}), NULL, 1);
   }
   if(center){
     center_mol(n, m->r, center==2 ? m->q : NULL);
@@ -80,58 +58,49 @@ atcoord * atcoord_fill(int n_, void * a, const char * fname, int b, int center,
   return m;
 }
 
-
 atcoord * ac3_read(FILE * f, int b, int center, int inertia, int bohr, const char * fname, format_t * format){
 
-  int n;
-  int zmat=0;
-  txyz * a;
+  mol * m = NULL;
 
   switch(*format){
     case XYZ:
-      if((a=ac3_read_xyz(&n, f))){
+      if((m=ac3_read_xyz(f))){
         *format = XYZ;
       }
       break;
     case IN:
-      if((a=ac3_read_in(&n, &zmat, f))){
+      if((m=ac3_read_in(f))){
         *format = IN;
       }
       break;
     case OUT:
-      if((a=ac3_read_out(&n, f))){
+      if((m=ac3_read_out(f))){
         *format = OUT;
       }
       break;
     default:
-      if((a=ac3_read_xyz(&n, f))){
+      if((m=ac3_read_xyz(f))){
         *format = XYZ;
       }
-      if(!a){
-        if((a=ac3_read_in(&n, &zmat, f))){
+      if(!m){
+        if((m=ac3_read_in(f))){
           *format = IN;
         }
       }
-      if(!a){
-        if((a=ac3_read_out(&n, f))){
+      if(!m){
+        if((m=ac3_read_out(f))){
           *format = OUT;
         }
       }
       break;
   }
-  if(!a){
+  if(!m){
     return NULL;
   }
+  m->name = fname;
 
-  atcoord * m = atcoord_fill(n, a, fname, b, center, inertia, bohr);
-
-#if 0
-  printf("%d\n\n", n);
-  for(int i=0; i<n; i++){
-    printf("%d\t%lf\t%lf\t%lf\n", m->q[i], m->r[i*3  ], m->r[i*3+1], m->r[i*3+2]);
-  }
-#endif
-  free(a);
-  return m;
+  atcoord * M = atcoord_fill(m, b, center, inertia, bohr);
+  free(m);
+  return M;
 }
 
diff --git a/src/v/ac3_read_in.c b/src/v/ac3_read_in.c
index 5515893..ad1a2d7 100644
--- a/src/v/ac3_read_in.c
+++ b/src/v/ac3_read_in.c
@@ -1,83 +1,93 @@
+#include <ctype.h>
 #include "v.h"
-#include "vec3.h"
-#define EPS 1e-15
 #include "3d.h"
+#include "vec3.h"
 
-static int zmat2cart(int    n,  txyz * mr,  double r[3],
-              int    a1, int    a2,  int    a3,
-              double R,  double phi, double theta){
-
-  if(n == 0){
-    r[0] = r[1] = r[2] = 0.0;
+int read_cart_atom(FILE * f, int n, mol * m){
+  int q;
+  double r[3];
+  int res = (fscanf(f, "%d%lf%lf%lf", &q, r, r+1, r+2)==4);
+  if(res && m){
+    m->q[n] = q;
+    r3cp(m->r+3*n, r);
   }
+  return res;
+}
+
+static int read_z_atom( FILE * f, int n, mol * m){
+
+  int  res, q, a, b, c;
+  double R, phi, theta;
 
-  else if(n == 1){
-    r[0] = mr[a1].r[0];
-    r[1] = mr[a1].r[1] + R;
-    r[2] = mr[a1].r[2];
+  switch(n){
+    case 0:
+      res = (fscanf(f, "%d", &q) == 1);
+      break;
+    case 1:
+      res = (fscanf(f, "%d%d%lf", &q, &a, &R) == 3);
+      break;
+    case 2:
+      res = (fscanf(f, "%d%d%lf%d%lf", &q, &a, &R, &b, &phi) == 5);
+      break;
+    default:
+      res = (fscanf(f, "%d%d%lf%d%lf%d%lf", &q, &a, &R, &b, &phi, &c, &theta) == 7);
+      break;
   }
 
-  else if(n == 2){
-    r[0] = mr[a1].r[0] + R * sqrt( 1 - cos(phi)*cos(phi) );
-    r[1] = mr[a1].r[1] + ( (mr[a2].r[1]<mr[a1].r[1])?-1.0:+1.0 ) * R * cos(phi);
-    r[2] = mr[a1].r[2];
+  if(res && m){
+    m->q[n] = q;
+    res = !zmat2cart(n, m->r+3*n,
+                     m->r+3*(a-1), m->r+3*(b-1), m->r+3*(c-1),
+                     R, phi*DEG2RAD, theta*DEG2RAD);
   }
+  return res;
+}
 
+static inline int read_atom(FILE * f, int zmat, int n, mol * m){
+  if(zmat){
+    return read_z_atom(f, n, m);
+  }
   else{
+    return read_cart_atom(f, n, m);
+  }
+}
 
-    double ab[3], bc[3];
-    double r1[3], r2[3];
-    double perp[3];
-    double rot[9];
-    double t;
-
-    double * a = mr[a1].r;
-    double * b = mr[a2].r;
-    double * c = mr[a3].r;
-
-    r3diff(ab, b, a);
-    t = r3dot(ab,ab);
-    if(t<EPS){
-      return 1;
+static int read_atoms(FILE * f, int zmat, mol * m){
+  char s[STRLEN];
+  int n = 0;
+  while (fscanf(f, " $%255s", s) != 1){
+    if(fscanf(f, "set =%255s", s)==1){
+      continue;
     }
-    r3scal(ab, 1.0/sqrt(t));
-
-    r3cp   (r1, a);
-    r3adds (r1, ab, R);
-
-    r3diff(bc, b, c);
-    r3x(perp, ab, bc);
-    t = r3dot(perp,perp);
-    if(t<EPS){
-      return 1;
+    if(!read_atom(f, zmat, n, m)){
+      return 0;
     }
-    r3scal(perp, 1.0/sqrt(t));
-
-    r3min (r1, a);
-    rotmx (rot, perp, -phi);
-    r3mx  (r2, r1, rot);
-    rotmx (rot, ab, theta);
-    r3mx  (r, r2, rot);
-    r3add (r, a);
-
+    // ignore the rest of the line
+    int tc;
+    while((tc=getc(f))!='\n'){
+      if(tc==EOF){
+        return 0;
+      }
+    }
+    n++;
   }
-
-  return 0;
+  return n;
 }
 
-txyz * ac3_read_in(int * n_p, int * zmat, FILE * f){
+static inline int strlcmp(const char * const s1, const char * const s2){
+  return strncmp(s1, s2, MIN(strlen(s1), strlen(s2)));
+}
 
-  txyz * a = NULL;
+mol * ac3_read_in(FILE * f){
 
-  const double rd = M_PI/180.0;
   int bohr = 0;
-  int zcf  = 0;
+  int zmat = 0;
   char s[STRLEN];
-  int    q;
-  double r[3];
-  double tf; char tc; styp ts; int ti1, ti2;
-  long pos = ftell(f);
+  char key[STRLEN];
+  char val[STRLEN];
+  long pos0 = ftell(f);
 
+  // find where the molecule begins
   while(1){
     memset(s, '\0', sizeof(s));
     if(!fgets(s, sizeof(s), f)){
@@ -91,80 +101,56 @@ txyz * ac3_read_in(int * n_p, int * zmat, FILE * f){
       break;
     }
   }
+
+  // read the keyword block up until cart/zmat
   while (fscanf(f, " %255[^$ \n]", s) == 1) {
-    if (s[0] == 'u' ){
-      if ((*(strchr(s, '=')+1))=='b'){
-        bohr = 1;
-      }
-    }
-    else if (! strncmp(s, "cartesian", 4) ){
-      zcf = 0;
-      break;
+    for(int i=0; i<strlen(s); i++){
+      s[i] = tolower(s[i]);
     }
-    else if( ! strncmp(s, "z-matrix", 1 ) ){
-      zcf = 1;
-      break;
-    }
-  }
-
-  int n = 0;
-  while (fscanf(f, " $%255s", s) != 1){
-    if (zcf == 0){
-      if (fscanf(f, "%d%lf%lf%lf", &q, r, r+1, r+2) != 4){
-        if ( fscanf(f, " %255[^\n]", s) && strstr(s, "set")){
-          continue;
+    if(sscanf(s, "%255[^=]=%255s", key, val)==2){
+      if(!strlcmp(key, "units")){
+        if(!strlcmp(val, "bohr")){
+          bohr = 1;
         }
-        goto hell;
-      }
-    }
-    else if (zcf == 1){
-      int    sc;
-      int    a1, a2, a3;
-      double ab, ac, az;
-      switch(n){
-        case 0:
-          sc = (fscanf(f, "%d", &q) != 1);
-          break;
-        case 1:
-          sc = (fscanf(f, "%d%d%lf", &q, &a1, &ab) != 3);
-          break;
-        case 2:
-          sc = (fscanf(f, "%d%d%lf%d%lf", &q, &a1, &ab, &a2, &ac) != 5);
-          break;
-        default:
-          sc = (fscanf(f, "%d%d%lf%d%lf%d%lf", &q, &a1, &ab, &a2, &ac, &a3, &az) != 7);
-          break;
-      }
-      if(sc || zmat2cart(n, a, r, a1-1, a2-1, a3-1, ab, ac*rd, az*rd)){
-        if ( fscanf(f, " %255[^\n]", s) && strstr(s, "set")){
-          continue;
+        else if(!strlcmp(val, "angstrom")){
+          bohr = 0;
+        }
+        else{
+          PRINT_WARN("Unknown units in '%s'\n", s);
         }
-        goto hell;
       }
     }
-    if(bohr == 1){
-      r3scal(r, BA);
+    else if(! strlcmp(s, "cartesian") ){
+      zmat = 0;
+      break;
     }
-
-    a = realloc(a, sizeof(txyz)*(n+1));
-    a[n].t = q;
-    r3cp(a[n].r, r);
-
-    fscanf(f, " mass = %lf", &tf);
-    fscanf(f, " type = %7s", ts);
-    if (fscanf(f, " k%c",&tc) == 1){
-      do{
-        fscanf(f, "%d(%d)", &ti1, &ti2);
-      } while((char)getc(f)==',');
+    else if(! strlcmp(s, "z-matrix") ){
+      zmat = 1;
+      break;
     }
+  }
 
-    n++;
+  // count atoms
+  long pos1 = ftell(f);
+  int n = read_atoms(f, zmat, NULL);
+  if(!n){
+    goto hell;
   }
-  *n_p  = n;
-  *zmat = zcf;
-  return a;
+  fseek(f, pos1, SEEK_SET);
+
+  // fill in
+  mol * m = alloc_mol(n);
+  if(!read_atoms(f, zmat, m)){
+    // error in zmat conversion
+    free(m);
+    goto hell;
+  }
+  if(bohr){
+    vecscal(3*n, m->r, BA);
+  }
+  return m;
+
 hell:
-  fseek(f, pos, SEEK_SET);
-  free(a);
+  fseek(f, pos0, SEEK_SET);
   return NULL;
 }
diff --git a/src/v/ac3_read_out.c b/src/v/ac3_read_out.c
index 7d42703..0faf923 100644
--- a/src/v/ac3_read_out.c
+++ b/src/v/ac3_read_out.c
@@ -1,12 +1,13 @@
 #include "v.h"
+#include "vec3.h"
+#include "mol.h"
 
-txyz * ac3_read_out(int * n_p, FILE * f){
-
-  txyz * a = NULL;
+mol * ac3_read_out(FILE * f){
 
+  // find where the molecule begins
   char s[STRLEN];
-  while (1){
-    if (!fgets(s, sizeof(s), f)) {
+  while(1){
+    if(!fgets(s, sizeof(s), f)){
       return NULL;
     }
     if(strstr(s, "Atomic Coordinates:")){
@@ -14,16 +15,22 @@ txyz * ac3_read_out(int * n_p, FILE * f){
     }
   }
 
-  int n = 0;
-  while(1) {
-    a = realloc(a, sizeof(txyz)*(n+1));
-    if (fscanf (f, "%d%lf%lf%lf",
-          &(a[n].t), a[n].r, a[n].r+1, a[n].r+2) != 4) {
-      break;
-    }
+  // count atoms
+  long pos = ftell(f);
+  int n=0;
+  while(read_cart_atom(f, n, NULL)){
     n++;
   }
+  if(!n){
+    return NULL;
+  }
+  fseek(f, pos, SEEK_SET);
+
+  // fill in
+  mol * m = alloc_mol(n);
+  for(int i=0; i<n; i++){
+    read_cart_atom(f, i, m);
+  }
 
-  *n_p = n;
-  return a;
+  return m;
 }
diff --git a/src/v/ac3_read_xyz.c b/src/v/ac3_read_xyz.c
index f9d3d9a..02a3205 100644
--- a/src/v/ac3_read_xyz.c
+++ b/src/v/ac3_read_xyz.c
@@ -1,13 +1,14 @@
 #include "v.h"
 
-txyz * ac3_read_xyz(int * n_p, FILE * f){
+mol * ac3_read_xyz(FILE * f){
 
+  // count atoms
   int n = 0;
   if(fscanf(f, "%d", &n) != 1){
     return NULL;
   }
-  txyz * a = malloc(sizeof(txyz)*n);
 
+  // skip the comment line
   int c = fgetc(f);
   do{
     c = fgetc(f);
@@ -16,17 +17,18 @@ txyz * ac3_read_xyz(int * n_p, FILE * f){
     }
   } while(c!='\n');
 
+  // fill in
+  mol * m = alloc_mol(n);
   char tmp_str[BIGSTRLEN];
   for(int i=0; i<n; i++){
     styp type;
     if (fscanf (f, "%7s%lf%lf%lf%[^\n]",
-          type, a[i].r, a[i].r+1, a[i].r+2, tmp_str) < 4) {
-      free(a);
+          type, m->r+3*i, m->r+3*i+1, m->r+3*i+2, tmp_str) < 4) {
+      free(m);
       return NULL;
     }
-    a[i].t = get_element(type);
+    m->q[i] = get_element(type);
   }
 
-  *n_p = n;
-  return a;
+  return m;
 }
diff --git a/src/v/load.c b/src/v/load.c
index c703b14..4ddac00 100644
--- a/src/v/load.c
+++ b/src/v/load.c
@@ -181,7 +181,7 @@ atcoords * acs_from_var(int n, mol * m, drawpars * dp){
   acs->m = malloc(acs->Nmem*sizeof(atcoord *));
 
   for(int i=0; i<n; i++){
-    acs->m[i] = atcoord_fill(-1, m+i, NULL, dp->b, dp->center, dp->inertia, dp->bohr);
+    acs->m[i] = atcoord_fill(m+i, dp->b, dp->center, dp->inertia, dp->bohr);
   }
 
   fill_nf(acs, 0);
diff --git a/src/v/v.h b/src/v/v.h
index 8d834b2..69147e9 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -109,11 +109,6 @@ typedef struct {
 
 } drawpars;
 
-typedef struct {
-  int    t;
-  double r[3];
-} txyz;
-
 
 // load.c
 atcoords * acs_from_var(int n, mol * m, drawpars * dp);
@@ -125,11 +120,12 @@ double acs_scale(atcoords * acs);
 // mode_read.c
 modestr * mode_read(FILE * f, int na);
 // ac3_read*.c
-atcoord * atcoord_fill(int n_, void * a, const char * fname, int b, int center, int inertia, int bohr);
+int read_cart_atom(FILE * f, int n, mol * m);
+atcoord * atcoord_fill(mol * m, int b, int center, int inertia, int bohr);
 atcoord * ac3_read(FILE * f, int b, int center, int inertia, int bohr, const char * fname, format_t * format);
-txyz * ac3_read_in (int * n_p, int * zmat, FILE * f);
-txyz * ac3_read_out(int * n_p, FILE * f);
-txyz * ac3_read_xyz(int * n_p, FILE * f);
+mol * ac3_read_in (FILE * f);
+mol * ac3_read_out(FILE * f);
+mol * ac3_read_xyz(FILE * f);
 
 // man.c
 void printman(FILE * f, char * exename);

From d20e6b42c6d5ec2d78fa1aef0ca995c743930ccd Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sun, 15 Mar 2026 15:12:46 +0100
Subject: [PATCH 08/18] Fix 8554864: Rewind on unsuccessful .out read

If ac3_read_in() fail, the file is rewinded.
Add this to ac3_read_out() so the order in ac3_read() won't matter
---
 src/v/ac3_read_out.c | 15 ++++++++++-----
 1 file changed, 10 insertions(+), 5 deletions(-)

diff --git a/src/v/ac3_read_out.c b/src/v/ac3_read_out.c
index 0faf923..96365d5 100644
--- a/src/v/ac3_read_out.c
+++ b/src/v/ac3_read_out.c
@@ -4,11 +4,13 @@
 
 mol * ac3_read_out(FILE * f){
 
+  long pos0 = ftell(f);
+
   // find where the molecule begins
   char s[STRLEN];
   while(1){
     if(!fgets(s, sizeof(s), f)){
-      return NULL;
+      goto hell;
     }
     if(strstr(s, "Atomic Coordinates:")){
       break;
@@ -16,21 +18,24 @@ mol * ac3_read_out(FILE * f){
   }
 
   // count atoms
-  long pos = ftell(f);
+  long pos1 = ftell(f);
   int n=0;
   while(read_cart_atom(f, n, NULL)){
     n++;
   }
   if(!n){
-    return NULL;
+    goto hell;
   }
-  fseek(f, pos, SEEK_SET);
+  fseek(f, pos1, SEEK_SET);
 
   // fill in
   mol * m = alloc_mol(n);
   for(int i=0; i<n; i++){
     read_cart_atom(f, i, m);
   }
-
   return m;
+
+hell:
+  fseek(f, pos0, SEEK_SET);
+  return NULL;
 }

From 5422679f980957fed492731a383b031312c9bf2b Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Fri, 13 Mar 2026 09:28:36 +0100
Subject: [PATCH 09/18] Refactor the obj/vibr object

Merge vibr into acs (object)
---
 src/api.c        |   4 +-
 src/v.c          |   2 +-
 src/v/evr.c      | 149 ++++++++++++++++++++++-------------------------
 src/v/evr.h      |  84 +++++++++++++-------------
 src/v/headless.c |   8 +--
 src/v/load.c     |  40 +++++++------
 src/v/loop.c     |   2 +-
 src/v/scale.c    |   2 +-
 src/v/tools.c    |  12 ++--
 src/v/v.h        |  42 +++++++------
 10 files changed, 174 insertions(+), 171 deletions(-)

diff --git a/src/api.c b/src/api.c
index d81d201..d940d89 100644
--- a/src/api.c
+++ b/src/api.c
@@ -88,8 +88,8 @@ void PRINTOUT(FILE * f, char * format, ...){
   }
 }
 
-void * READ_FILES(drawpars * dp){
-  void * ret;
+object * READ_FILES(drawpars * dp){
+  object * ret;
   if(!globals.inp_mols){
     ret = read_files(dp);
   }
diff --git a/src/v.c b/src/v.c
index f3eee5f..136be99 100644
--- a/src/v.c
+++ b/src/v.c
@@ -80,7 +80,7 @@ int main (int argc, char * argv[]) {
 
   drawpars dp = cli_parse(argc, argv);
 
-  void * ent = READ_FILES(&dp);
+  object * ent = READ_FILES(&dp);
 
   if(!ent){
     PRINT_ERR("no files to read\n");
diff --git a/src/v/evr.c b/src/v/evr.c
index 0aa0ee6..6cb0525 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -10,8 +10,8 @@ static const double step_r    = 1.1;
 static const double step_mod  = 0.03125;
 static const double rl_move_pbc_scale = 0.9;
 
-static void redraw_ac3(void * ent, drawpars * dp){
-  atcoord * ac = ((atcoords *)ent)->m[dp->n];
+static void redraw_ac3(object * ent, drawpars * dp){
+  atcoord * ac = ent->m[dp->n];
 
   if(dp->b>0 && !ac->bond_flag){
     bonds_fill(dp->rl, dp->bmax, ac);
@@ -35,34 +35,33 @@ static void redraw_ac3(void * ent, drawpars * dp){
   return;
 }
 
-static void redraw_vibro(void * ent, drawpars * dp){
+static void redraw_vibro(object * ent, drawpars * dp){
 
-  atcoord * ac  = ((vibrstr *)ent)->ac;
-  double  * m0  = ((vibrstr *)ent)->mode0;
-  modestr * ms  = ((vibrstr *)ent)->modes;
-  double  * m   = ms->d + dp->n * ac->n*3;
+  atcoord * m    = ent->m[0];
+  double  * r0   = ent->vib.mode0;
+  double  * mode = ent->vib.modes->d + dp->n * m->n*3;
 
-  if(dp->b>0 && !ac->bond_flag){
-    bonds_fill(dp->rl, dp->bmax, ac);
-    ac->bond_flag = 1;
+  if(dp->b>0 && !m->bond_flag){
+    bonds_fill(dp->rl, dp->bmax, m);
+    m->bond_flag = 1;
   }
 
-  vecsums(ac->n*3, ac->r, m0, m, sin( dp->t * 2.0*M_PI/TMAX ) * 0.1*sqrt(ac->n) );
-  for(int j=0; j<ac->n; j++){
+  vecsums(m->n*3, m->r, r0, mode, sin( dp->t * 2.0*M_PI/TMAX ) * 0.1*sqrt(m->n) );
+  for(int j=0; j<m->n; j++){
     double v[3];
-    r3mx(v, ac->r+3*j, dp->ac3rmx);
-    r3cp(ac->r+3*j, v);
+    r3mx(v, m->r+3*j, dp->ac3rmx);
+    r3cp(m->r+3*j, v);
   }
 
-  ac3_draw(ac, dp->r, dp->scale, dp->xy0, dp->b, dp->num);
-  vibro_text(ms, dp);
+  ac3_draw(m, dp->r, dp->scale, dp->xy0, dp->b, dp->num);
+  vibro_text(ent->vib.modes, dp);
 
   return;
 }
 
-void kp_readmore(void * ent, drawpars * dp){
+void kp_readmore(object * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
-    atcoords * acs = ent;
+    object * acs = ent;
     if(!dp->f){
       PRINT_ERR("cannot read from the file '%s'\n", dp->fname);
       return;
@@ -75,7 +74,7 @@ void kp_readmore(void * ent, drawpars * dp){
   return;
 }
 
-void kp_readagain(void * ent, drawpars * dp){
+void kp_readagain(object * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
 
     if(!dp->f || !(fclose(dp->f), dp->f = fopen(dp->fname, "r"))){
@@ -83,7 +82,7 @@ void kp_readagain(void * ent, drawpars * dp){
       return;
     }
 
-    atcoords * acs = ent;
+    object * acs = ent;
     for(int i=0; i<acs->n; i++){
       free(acs->m[i]);
     }
@@ -96,23 +95,23 @@ void kp_readagain(void * ent, drawpars * dp){
   return;
 }
 
-void kp_print(void * ent, drawpars * dp){
+void kp_print(object * ent, drawpars * dp){
   if (dp->task == AT3COORDS){
-    atcoord * ac = ((atcoords *)ent)->m[dp->n];
+    atcoord * ac = ent->m[dp->n];
     ac3_print(ac, dp->xy0, dp->b);
   }
   return;
 }
 
-void kp_print_xyz(void * ent, drawpars * dp){
+void kp_print_xyz(object * ent, drawpars * dp){
   if (dp->task == AT3COORDS){
-    atcoord * ac = ((atcoords *)ent)->m[dp->n];
+    atcoord * ac = ent->m[dp->n];
     ac3_print_xyz(ac, dp->xy0);
   }
   return;
 }
 
-void kp_printrot(void * ent __attribute__ ((unused)), drawpars * dp){
+void kp_printrot(object * ent __attribute__ ((unused)), drawpars * dp){
   double * U = dp->ac3rmx;
   for(int i=0; i<3; i++){
     PRINTOUT(stdout, "rotation> % 20.15lf % 20.15lf % 20.15lf\n", U[i*3], U[i*3+1], U[i*3+2]);
@@ -122,7 +121,7 @@ void kp_printrot(void * ent __attribute__ ((unused)), drawpars * dp){
   return;
 }
 
-void kp_print2fig(void * ent, drawpars * dp){
+void kp_print2fig(object * ent, drawpars * dp){
   if (dp->task == AT3COORDS){
     double v[3*8];
     if(dp->vert == 1){
@@ -130,27 +129,21 @@ void kp_print2fig(void * ent, drawpars * dp){
         r3mx (v+3*i, dp->vertices+3*i, dp->ac3rmx);
       }
     }
-    atcoord * ac = ((atcoords *)ent)->m[dp->n];
+    atcoord * ac = ent->m[dp->n];
     ac3_print2fig(ac, dp->xy0, dp->b, dp->vert==1?v:NULL);
   }
   return;
 }
 
-static void rl_changed(void * ent, drawpars * dp){
-  if(dp->task==AT3COORDS){
-    for(int i=0; i<dp->N; i++){
-      ((atcoords *)ent)->m[i]->bond_flag = 0;
-    }
-    redraw_ac3(ent, dp);
-  }
-  else{
-    ((vibrstr *)ent)->ac->bond_flag = 0;
-    redraw_vibro(ent, dp);
+static void rl_changed(object * ent, drawpars * dp){
+  for(int i=0; i<ent->n; i++){
+    ent->m[i]->bond_flag = 0;
   }
+  exp_redraw(ent, dp);
   return;
 }
 
-void kp_rl_dec(void * ent, drawpars * dp){
+void kp_rl_dec(object * ent, drawpars * dp){
   if(dp->b>0){
     dp->rl /= step_r;
     rl_changed(ent, dp);
@@ -158,7 +151,7 @@ void kp_rl_dec(void * ent, drawpars * dp){
   return;
 }
 
-void kp_rl_inc(void * ent, drawpars * dp){
+void kp_rl_inc(object * ent, drawpars * dp){
   if(dp->b>0){
     dp->rl *= step_r;
     rl_changed(ent, dp);
@@ -166,31 +159,31 @@ void kp_rl_inc(void * ent, drawpars * dp){
   return;
 }
 
-void kp_r_dec(void * ent, drawpars * dp){
+void kp_r_dec(object * ent, drawpars * dp){
   dp->r /= step_r;
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_r_inc(void * ent, drawpars * dp){
+void kp_r_inc(object * ent, drawpars * dp){
   dp->r *= step_r;
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_zoom_out(void * ent, drawpars * dp){
+void kp_zoom_out(object * ent, drawpars * dp){
   dp->scale /= step_zoom;
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_zoom_in(void * ent, drawpars * dp){
+void kp_zoom_in(object * ent, drawpars * dp){
   dp->scale *= step_zoom;
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_frame_inc(void * ent, drawpars * dp){
+void kp_frame_inc(object * ent, drawpars * dp){
   if (dp->n < dp->N-1){
     dp->n++;
     exp_redraw(ent, dp);
@@ -201,7 +194,7 @@ void kp_frame_inc(void * ent, drawpars * dp){
   return;
 }
 
-void kp_frame_dec(void * ent, drawpars * dp){
+void kp_frame_dec(object * ent, drawpars * dp){
   if (dp->n > 0){
     dp->n--;
     exp_redraw(ent, dp);
@@ -212,7 +205,7 @@ void kp_frame_dec(void * ent, drawpars * dp){
   return;
 }
 
-void rot_ent_pointer(void * ent, drawpars * dp, int dx, int dy, double speed){
+void rot_ent_pointer(object * ent, drawpars * dp, int dx, int dy, double speed){
 
   double rotation_matrix[9];
   rot_around_perp(rotation_matrix, (double)dx, (double)dy, speed);
@@ -221,7 +214,7 @@ void rot_ent_pointer(void * ent, drawpars * dp, int dx, int dy, double speed){
   veccp(9, mx0, dp->ac3rmx);
   mx_multmx(3,3,3, dp->ac3rmx, rotation_matrix, mx0);
   if(dp->task == AT3COORDS){
-    atcoords * acs = ent;
+    object * acs = ent;
     for(int i=0; i<dp->N; i++){
       rot3d(acs->m[i]->n, acs->m[i]->r, rotation_matrix);
     }
@@ -229,7 +222,7 @@ void rot_ent_pointer(void * ent, drawpars * dp, int dx, int dy, double speed){
   return;
 }
 
-static void rot_ent(void * ent, drawpars * dp, int axis, double angle){
+static void rot_ent(object * ent, drawpars * dp, int axis, double angle){
   if(dp->modkey){
     angle *= step_mod;
   }
@@ -238,7 +231,7 @@ static void rot_ent(void * ent, drawpars * dp, int axis, double angle){
   rotmx0_update(dp->ac3rmx, m, angle, axis);
 
   if(dp->task == AT3COORDS){
-    atcoords * acs = ent;
+    object * acs = ent;
     for(int i=0; i<dp->N; i++){
       rot3d(acs->m[i]->n, acs->m[i]->r, m);
     }
@@ -246,37 +239,37 @@ static void rot_ent(void * ent, drawpars * dp, int axis, double angle){
   return;
 }
 
-void kp_rotx_l(void * ent, drawpars * dp){
+void kp_rotx_l(object * ent, drawpars * dp){
   rot_ent(ent, dp, 0, +step_rot);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_rotx_r(void * ent, drawpars * dp){
+void kp_rotx_r(object * ent, drawpars * dp){
   rot_ent(ent, dp, 0, -step_rot);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_roty_l(void * ent, drawpars * dp){
+void kp_roty_l(object * ent, drawpars * dp){
   rot_ent(ent, dp, 1, +step_rot);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_roty_r(void * ent, drawpars * dp){
+void kp_roty_r(object * ent, drawpars * dp){
   rot_ent(ent, dp, 1, -step_rot);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_rotz_l(void * ent, drawpars * dp){
+void kp_rotz_l(object * ent, drawpars * dp){
   rot_ent(ent, dp, 2, +step_rot);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_rotz_r(void * ent, drawpars * dp){
+void kp_rotz_r(object * ent, drawpars * dp){
   rot_ent(ent, dp, 2, -step_rot);
   exp_redraw(ent, dp);
   return;
@@ -302,7 +295,7 @@ static void mol2cell(double r0[3], drawpars * dp){
   return;
 }
 
-static void move_pbc(atcoords * acs, drawpars * dp, int dir, double d){
+static void move_pbc(object * acs, drawpars * dp, int dir, double d){
   for(int i=0; i<dp->N; i++){
     for(int j=0; j<acs->m[i]->n; j++){
       double * r = acs->m[i]->r+j*3;
@@ -317,7 +310,7 @@ static void move_pbc(atcoords * acs, drawpars * dp, int dir, double d){
   return;
 }
 
-static void move_ent(void * ent, drawpars * dp, int dir, double step){
+static void move_ent(object * ent, drawpars * dp, int dir, double step){
   if(dp->modkey){
     step *= step_mod;
   }
@@ -330,50 +323,50 @@ static void move_ent(void * ent, drawpars * dp, int dir, double step){
   return;
 }
 
-void kp_move_l(void * ent, drawpars * dp){
+void kp_move_l(object * ent, drawpars * dp){
   move_ent(ent, dp, 0, -step_move);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_move_r(void * ent, drawpars * dp){
+void kp_move_r(object * ent, drawpars * dp){
   move_ent(ent, dp, 0, +step_move);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_move_u(void * ent, drawpars * dp){
+void kp_move_u(object * ent, drawpars * dp){
   move_ent(ent, dp, 1, +step_move);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_move_d(void * ent, drawpars * dp){
+void kp_move_d(object * ent, drawpars * dp){
   move_ent(ent, dp, 1, -step_move);
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_exit(void * ent, drawpars * dp){
+void kp_exit(object * ent, drawpars * dp){
   run_commands(NULL, dp->on_exit, dp, ent);
   ent_free(ent, dp);
   close_x();
   dp->closed = 1;
 }
 
-void kp_fw_toggle(void * ent __attribute__ ((unused)), drawpars * dp){
+void kp_fw_toggle(object * ent __attribute__ ((unused)), drawpars * dp){
   dp->fbw = (dp->fbw == 1) ? 0 : 1;
   return;
 }
 
-void kp_bw_toggle(void * ent __attribute__ ((unused)), drawpars * dp){
+void kp_bw_toggle(object * ent __attribute__ ((unused)), drawpars * dp){
   if (dp->task == AT3COORDS){
     dp->fbw = (dp->fbw == -1) ? 0 : -1;
   }
   return;
 }
 
-void kp_l_toggle(void * ent, drawpars * dp){
+void kp_l_toggle(object * ent, drawpars * dp){
   if(dp->b>0){
     dp->b = 1+!(dp->b-1);
     exp_redraw(ent, dp);
@@ -381,7 +374,7 @@ void kp_l_toggle(void * ent, drawpars * dp){
   return;
 }
 
-void kp_b_toggle(void * ent, drawpars * dp){
+void kp_b_toggle(object * ent, drawpars * dp){
   if(dp->b>-1){
     dp->b = !dp->b;
   }
@@ -389,19 +382,19 @@ void kp_b_toggle(void * ent, drawpars * dp){
   return;
 }
 
-void kp_n_toggle(void * ent, drawpars * dp){
+void kp_n_toggle(object * ent, drawpars * dp){
   dp->num = (dp->num ==  1) ? 0 :  1;
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_t_toggle(void * ent, drawpars * dp){
+void kp_t_toggle(object * ent, drawpars * dp){
   dp->num = (dp->num == -1) ? 0 : -1;
   exp_redraw(ent, dp);
   return;
 }
 
-void kp_goto_last(void * ent, drawpars * dp){
+void kp_goto_last(object * ent, drawpars * dp){
   if (dp->n < dp->N-1){
     dp->n=dp->N-1;
     exp_redraw(ent, dp);
@@ -409,7 +402,7 @@ void kp_goto_last(void * ent, drawpars * dp){
   return;
 }
 
-void kp_goto_1st(void * ent, drawpars * dp){
+void kp_goto_1st(object * ent, drawpars * dp){
   if (dp->n > 0){
     dp->n = 0;
     exp_redraw(ent, dp);
@@ -417,7 +410,7 @@ void kp_goto_1st(void * ent, drawpars * dp){
   return;
 }
 
-void exp_redraw(void * ent, drawpars * dp){
+void exp_redraw(object * ent, drawpars * dp){
   switch (dp->task){
     case AT3COORDS:
       redraw_ac3(ent, dp);
@@ -431,7 +424,7 @@ void exp_redraw(void * ent, drawpars * dp){
   return;
 }
 
-void time_gone(void * ent, drawpars * dp){
+void time_gone(object * ent, drawpars * dp){
   if(dp->task == VIBRO){
     if(dp->t >= TMAX){
       dp->t = dp->t-TMAX;
@@ -454,10 +447,10 @@ static void savevib(drawpars * dp, int c){
   return;
 }
 
-void kp_savepic(void * ent __attribute__ ((unused)), drawpars * dp){
+void kp_savepic(object * ent __attribute__ ((unused)), drawpars * dp){
   char s[STRLEN];
   int  l = (int)(log10(dp->N+0.5))+1;
-  atcoord * ac = ((atcoords *)ent)->m[dp->n];
+  atcoord * ac = ent->m[dp->n];
   snprintf(s, sizeof(s), "%s_%0*d.xpm", ac->fname, l, dp->n+1);
   if (savepic(s) != XpmSuccess){
     PRINT_ERR("cannot save '%s'\n", s);
@@ -468,7 +461,7 @@ void kp_savepic(void * ent __attribute__ ((unused)), drawpars * dp){
   return;
 }
 
-void kp_film(void * ent, drawpars * dp){
+void kp_film(object * ent, drawpars * dp){
   if(dp->task != VIBRO){
     kp_savepic    (ent, dp);
     while(dp->n<dp->N-1){
@@ -488,9 +481,9 @@ void kp_film(void * ent, drawpars * dp){
   return;
 }
 
-void kp_pg(void * ent, drawpars * dp){
+void kp_pg(object * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
-    atcoord * ac = ((atcoords *)ent)->m[dp->n];
+    atcoord * ac = ent->m[dp->n];
     if(!ac->sym[0]){
       pg(ac, dp->symtol);
       redraw_ac3(ent, dp);
@@ -499,7 +492,7 @@ void kp_pg(void * ent, drawpars * dp){
   return;
 }
 
-void kp_jump(void * ent, drawpars * dp){
+void kp_jump(object * ent, drawpars * dp){
   if(!dp->input){
     dp->input = 1;
     exp_redraw(ent, dp);
diff --git a/src/v/evr.h b/src/v/evr.h
index 54cb720..949e32d 100644
--- a/src/v/evr.h
+++ b/src/v/evr.h
@@ -1,45 +1,45 @@
 #include "3d.h"
 #define TMAX 20
 
-void kp_readmore (void * ent, drawpars * dp);
-void kp_readagain(void * ent, drawpars * dp);
-void kp_print    (void * ent, drawpars * dp);
-void kp_print_xyz(void * ent, drawpars * dp);
-void kp_print2fig(void * ent, drawpars * dp);
-void kp_printrot (void * ent, drawpars * dp);
-void kp_rl_inc   (void * ent, drawpars * dp);
-void kp_rl_dec   (void * ent, drawpars * dp);
-void kp_r_inc    (void * ent, drawpars * dp);
-void kp_r_dec    (void * ent, drawpars * dp);
-void kp_zoom_out (void * ent, drawpars * dp);
-void kp_zoom_in  (void * ent, drawpars * dp);
-void kp_lat_dec  (void * ent, drawpars * dp);
-void kp_lat_inc  (void * ent, drawpars * dp);
-void kp_frame_inc(void * ent, drawpars * dp);
-void kp_frame_dec(void * ent, drawpars * dp);
-void kp_rotz_l   (void * ent, drawpars * dp);
-void kp_rotz_r   (void * ent, drawpars * dp);
-void kp_roty_l   (void * ent, drawpars * dp);
-void kp_roty_r   (void * ent, drawpars * dp);
-void kp_rotx_l   (void * ent, drawpars * dp);
-void kp_rotx_r   (void * ent, drawpars * dp);
-void kp_move_l   (void * ent, drawpars * dp);
-void kp_move_r   (void * ent, drawpars * dp);
-void kp_move_u   (void * ent, drawpars * dp);
-void kp_move_d   (void * ent, drawpars * dp);
-void kp_exit     (void * ent, drawpars * dp);
-void kp_l_toggle (void * ent, drawpars * dp);
-void kp_b_toggle (void * ent, drawpars * dp);
-void kp_t_toggle (void * ent, drawpars * dp);
-void kp_n_toggle (void * ent, drawpars * dp);
-void kp_fw_toggle(void * ent, drawpars * dp);
-void kp_bw_toggle(void * ent, drawpars * dp);
-void kp_goto_last(void * ent, drawpars * dp);
-void kp_goto_1st (void * ent, drawpars * dp);
-void exp_redraw  (void * ent, drawpars * dp);
-void time_gone   (void * ent, drawpars * dp);
-void kp_savepic  (void * ent, drawpars * dp);
-void kp_film     (void * ent, drawpars * dp);
-void kp_pg       (void * ent, drawpars * dp);
-void kp_jump     (void * ent, drawpars * dp);
-void rot_ent_pointer(void * ent, drawpars * dp, int dx, int dy, double speed);
+void kp_readmore (object * ent, drawpars * dp);
+void kp_readagain(object * ent, drawpars * dp);
+void kp_print    (object * ent, drawpars * dp);
+void kp_print_xyz(object * ent, drawpars * dp);
+void kp_print2fig(object * ent, drawpars * dp);
+void kp_printrot (object * ent, drawpars * dp);
+void kp_rl_inc   (object * ent, drawpars * dp);
+void kp_rl_dec   (object * ent, drawpars * dp);
+void kp_r_inc    (object * ent, drawpars * dp);
+void kp_r_dec    (object * ent, drawpars * dp);
+void kp_zoom_out (object * ent, drawpars * dp);
+void kp_zoom_in  (object * ent, drawpars * dp);
+void kp_lat_dec  (object * ent, drawpars * dp);
+void kp_lat_inc  (object * ent, drawpars * dp);
+void kp_frame_inc(object * ent, drawpars * dp);
+void kp_frame_dec(object * ent, drawpars * dp);
+void kp_rotz_l   (object * ent, drawpars * dp);
+void kp_rotz_r   (object * ent, drawpars * dp);
+void kp_roty_l   (object * ent, drawpars * dp);
+void kp_roty_r   (object * ent, drawpars * dp);
+void kp_rotx_l   (object * ent, drawpars * dp);
+void kp_rotx_r   (object * ent, drawpars * dp);
+void kp_move_l   (object * ent, drawpars * dp);
+void kp_move_r   (object * ent, drawpars * dp);
+void kp_move_u   (object * ent, drawpars * dp);
+void kp_move_d   (object * ent, drawpars * dp);
+void kp_exit     (object * ent, drawpars * dp);
+void kp_l_toggle (object * ent, drawpars * dp);
+void kp_b_toggle (object * ent, drawpars * dp);
+void kp_t_toggle (object * ent, drawpars * dp);
+void kp_n_toggle (object * ent, drawpars * dp);
+void kp_fw_toggle(object * ent, drawpars * dp);
+void kp_bw_toggle(object * ent, drawpars * dp);
+void kp_goto_last(object * ent, drawpars * dp);
+void kp_goto_1st (object * ent, drawpars * dp);
+void exp_redraw  (object * ent, drawpars * dp);
+void time_gone   (object * ent, drawpars * dp);
+void kp_savepic  (object * ent, drawpars * dp);
+void kp_film     (object * ent, drawpars * dp);
+void kp_pg       (object * ent, drawpars * dp);
+void kp_jump     (object * ent, drawpars * dp);
+void rot_ent_pointer(object * ent, drawpars * dp, int dx, int dy, double speed);
diff --git a/src/v/headless.c b/src/v/headless.c
index 8f4698f..f24dfd9 100644
--- a/src/v/headless.c
+++ b/src/v/headless.c
@@ -1,7 +1,7 @@
 #include "v.h"
 #include "evr.h"
 
-void run_commands(FILE * f, char * command, drawpars * dp, void * ent){
+void run_commands(FILE * f, char * command, drawpars * dp, object * ent){
   char * com = command;
   char c;
 
@@ -29,7 +29,7 @@ void run_commands(FILE * f, char * command, drawpars * dp, void * ent){
         kp_print(ent, dp); break;
       case('.'):
         {
-          atcoord * ac = ((atcoords *)ent)->m[dp->n];
+          atcoord * ac = ent->m[dp->n];
           pg(ac, dp->symtol);
           PRINTOUT(stdout, "%s\n", ac->sym);
         }; break;
@@ -47,8 +47,8 @@ void run_commands(FILE * f, char * command, drawpars * dp, void * ent){
   return;
 }
 
-int headless(drawpars * dp, void * ent){
-  atcoord * ac = ((atcoords *)ent)->m[dp->n];
+int headless(drawpars * dp, object * ent){
+  atcoord * ac = ent->m[dp->n];
   if(dp->b>0 && !ac->bond_flag){
     bonds_fill(dp->rl, dp->bmax, ac);
   }
diff --git a/src/v/load.c b/src/v/load.c
index 4ddac00..7983cc3 100644
--- a/src/v/load.c
+++ b/src/v/load.c
@@ -5,7 +5,7 @@
 
 #define N_MIN 256
 
-static inline void fill_nf(atcoords * acs, int n0){
+static inline void fill_nf(object * acs, int n0){
   for(int j=n0; j<acs->n; j++){
     acs->m[j]->nf[0] = j-n0;
     acs->m[j]->nf[1] = acs->n-n0;
@@ -13,7 +13,7 @@ static inline void fill_nf(atcoords * acs, int n0){
   return;
 }
 
-void acs_readmore(FILE * f, int b, int center, int inertia, int bohr, atcoords * acs, const char * fname){
+void acs_readmore(FILE * f, int b, int center, int inertia, int bohr, object * acs, const char * fname){
 
   // needed to reset nf
   int n0 = acs->n;
@@ -49,7 +49,7 @@ void acs_readmore(FILE * f, int b, int center, int inertia, int bohr, atcoords *
   return;
 }
 
-static vibrstr * mode_read_try(FILE * f, atcoord * ac){
+static object * mode_read_try(FILE * f, atcoord * ac){
 
   long pos = ftell(f);
   rewind(f);
@@ -58,11 +58,13 @@ static vibrstr * mode_read_try(FILE * f, atcoord * ac){
   modestr * modes = mode_read(f, n);
 
   if(modes){
-    vibrstr * vib = malloc(sizeof(vibrstr) + sizeof(double)*n*3);
-    vib->ac    = ac;
-    vib->modes = modes;
-    vib->mode0 = (double *)(vib + 1);
-    veccp(n*3, vib->mode0, ac->r);
+    object * vib = malloc(sizeof(object));
+    vib->Nmem = vib->n = 1;
+    vib->m    = malloc(vib->Nmem*sizeof(atcoord *));
+    vib->m[0] = ac;
+    vib->vib.modes = modes;
+    vib->vib.mode0 = malloc(sizeof(double)*n*3);
+    veccp(n*3, vib->vib.mode0, ac->r);
     return vib;
   }
   else{
@@ -71,7 +73,7 @@ static vibrstr * mode_read_try(FILE * f, atcoord * ac){
   }
 }
 
-static FILE * acs_read_newfile(atcoords * acs, char * fname, drawpars * dp){
+static FILE * acs_read_newfile(object * acs, char * fname, drawpars * dp){
   FILE * f;
   if(!strcmp(fname, "-")){
     f = stdin;
@@ -86,9 +88,9 @@ static FILE * acs_read_newfile(atcoords * acs, char * fname, drawpars * dp){
   return f;
 }
 
-static void * ent_read(char * fname, drawpars * dp){
+static object * ent_read(char * fname, drawpars * dp){
 
-  atcoords * acs = malloc(sizeof(atcoords));
+  object * acs = malloc(sizeof(object));
   acs->Nmem = 0;
   acs->n = 0;
   acs->m = NULL;
@@ -101,13 +103,13 @@ static void * ent_read(char * fname, drawpars * dp){
   dp->fname = fname;
 
   if(dp->task==UNKNOWN || dp->task==VIBRO){
-    vibrstr * vib = mode_read_try(f, acs->m[acs->n-1]);
+    object * vib = mode_read_try(f, acs->m[acs->n-1]);
     if(vib){
       acs->n--;
       acs_free(acs);
       fclose(f);
-      dp->scale = ac3_scale(vib->ac);
-      dp->N = vib->modes->n;
+      dp->scale = ac3_scale(vib->m[0]);
+      dp->N = vib->vib.modes->n;
       dp->task = VIBRO;
       return vib;
     }
@@ -123,11 +125,11 @@ static void * ent_read(char * fname, drawpars * dp){
   return acs;
 }
 
-void * read_files(drawpars * dp){
+object * read_files(drawpars * dp){
 
   int fn = dp->input_files_n;
   char ** flist = dp->input_files;
-  void * ent = NULL;
+  object * ent = NULL;
   int i=0;
 
   // read the first available file
@@ -138,7 +140,7 @@ void * read_files(drawpars * dp){
 
   // if the first file does not contain normal modes, try to read other files
   if(ent && (dp->task == AT3COORDS)){
-    atcoords * acs = ent;
+    object * acs = ent;
     int n0 = acs->n;
     for(i++; i<fn; i++){
       FILE * f = acs_read_newfile(acs, flist[i], dp);
@@ -166,7 +168,7 @@ void * read_files(drawpars * dp){
   return ent;
 }
 
-atcoords * acs_from_var(int n, mol * m, drawpars * dp){
+object * acs_from_var(int n, mol * m, drawpars * dp){
 
   for(int i=0; i<dp->input_files_n; i++){
     PRINT_WARN("ignoring file '%s'\n", dp->input_files[i]);
@@ -176,7 +178,7 @@ atcoords * acs_from_var(int n, mol * m, drawpars * dp){
   }
   dp->task = AT3COORDS;
 
-  atcoords * acs = malloc(sizeof(atcoords));
+  object * acs = malloc(sizeof(object));
   acs->Nmem = acs->n = n;
   acs->m = malloc(acs->Nmem*sizeof(atcoord *));
 
diff --git a/src/v/loop.c b/src/v/loop.c
index ab56dec..68361d0 100644
--- a/src/v/loop.c
+++ b/src/v/loop.c
@@ -8,7 +8,7 @@ extern int W,H;
 extern Display * dis;
 extern Window    win;
 
-void main_loop(void * ent, drawpars * dp, ptf kp[NKP]){
+void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
 
   // To handle window closing. Thanks to https://stackoverflow.com/a/1186544
   Atom wm_delete_window = XInternAtom(dis, "WM_DELETE_WINDOW", False);
diff --git a/src/v/scale.c b/src/v/scale.c
index 18e6025..4721933 100644
--- a/src/v/scale.c
+++ b/src/v/scale.c
@@ -18,7 +18,7 @@ double ac3_scale(atcoord * ac){
   return VIEWPORT_FILL / sqrt(d2max);
 }
 
-double acs_scale(atcoords * acs){
+double acs_scale(object * acs){
   double d2max = ac3_scale(acs->m[0]);
   for(int i=1; i<acs->n; i++){
     d2max = MIN(ac3_scale(acs->m[i]), d2max);
diff --git a/src/v/tools.c b/src/v/tools.c
index b6b1d7f..90e8ebb 100644
--- a/src/v/tools.c
+++ b/src/v/tools.c
@@ -1,11 +1,11 @@
 #include "v.h"
 #include "sym.h"
 
-void ent_free(void * ent, drawpars * dp){
+void ent_free(object * ent, drawpars * dp){
   if (dp->task == VIBRO){
-    free(((vibrstr *)ent)->ac);
-    free(((vibrstr *)ent)->modes);
-    free(ent);
+    free(ent->vib.mode0);
+    free(ent->vib.modes);
+    acs_free(ent);
   }
   else if (dp->task == AT3COORDS){
     if(dp->f){
@@ -16,7 +16,7 @@ void ent_free(void * ent, drawpars * dp){
   return;
 }
 
-void acs_free(atcoords * acs){
+void acs_free(object * acs){
   for(int i=0; i<acs->n; i++){
     free(acs->m[i]);
   }
@@ -25,7 +25,7 @@ void acs_free(atcoords * acs){
   return;
 }
 
-void newmol_prep(atcoords * acs, drawpars * dp){
+void newmol_prep(object * acs, drawpars * dp){
   for(int j=dp->N; j<acs->n; j++){
     atcoord * ac = acs->m[j];
     for(int i=0; i<ac->n; i++){
diff --git a/src/v/v.h b/src/v/v.h
index 69147e9..7c78329 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -41,11 +41,6 @@ typedef struct {
   int nf[2];             // number of molecule in file, file size
 } atcoord;
 
-typedef struct {
-  int n, Nmem;
-  atcoord ** m;
-} atcoords;
-
 typedef struct {
   int      n;
   double * f;
@@ -55,9 +50,22 @@ typedef struct {
 typedef struct {
   modestr * modes;
   double  * mode0;
-  atcoord * ac;
 } vibrstr;
 
+typedef struct {
+//
+//  object
+//
+  int n, Nmem;
+  atcoord ** m;
+//
+// vibrstr
+//
+vibrstr vib;
+//
+} object;
+
+
 typedef struct {
 
   task_t task;          // data type
@@ -111,12 +119,12 @@ typedef struct {
 
 
 // load.c
-atcoords * acs_from_var(int n, mol * m, drawpars * dp);
-void acs_readmore  (FILE * f, int b, int center, int inertia, int bohr, atcoords * acs, const char * fname);
-void * read_files(drawpars * dp);
+object * acs_from_var(int n, mol * m, drawpars * dp);
+void acs_readmore  (FILE * f, int b, int center, int inertia, int bohr, object * acs, const char * fname);
+object * read_files(drawpars * dp);
 // scale.c
 double ac3_scale(atcoord * ac);
-double acs_scale(atcoords * acs);
+double acs_scale(object * acs);
 // mode_read.c
 modestr * mode_read(FILE * f, int na);
 // ac3_read*.c
@@ -133,7 +141,7 @@ void printman(FILE * f, char * exename);
 drawpars cli_parse(int argc, char ** argv);
 
 // loop.c
-void main_loop(void * ent, drawpars * dp, ptf kp[NKP]);
+void main_loop(object * ent, drawpars * dp, ptf kp[NKP]);
 
 // ac3_draw.c
 void ac3_draw      (atcoord * ac, double r0, double scale, double xy0[2], int b, int num);
@@ -164,21 +172,21 @@ int  savepic      (char * s);
 int process_x_input(drawpars * dp, void * event);
 
 // tools.c
-void ent_free(void * ent, drawpars * dp);
-void acs_free(atcoords * acs);
-void newmol_prep(atcoords * acs, drawpars * dp);
+void ent_free(object * ent, drawpars * dp);
+void acs_free(object * acs);
+void newmol_prep(object * acs, drawpars * dp);
 void ac3_text(atcoord * ac, drawpars * dp);
 void vibro_text(modestr * ms, drawpars * dp);
 void pg(atcoord * a, double symtol);
 
 // headless.c
-void run_commands(FILE * f, char * command, drawpars * dp, void * ent);
-int headless(drawpars * dp, void * ent);
+void run_commands(FILE * f, char * command, drawpars * dp, object * ent);
+int headless(drawpars * dp, object * ent);
 
 // main.c
 int main (int argc, char * argv[]);
 
 // api.c
 void PRINTOUT(FILE * f, char * format, ...);
-void * READ_FILES(drawpars * dp);
+object * READ_FILES(drawpars * dp);
 int SHOULD_PRINT_MAN(int argc);

From 49c08df34621ac95142b802d9d4eb376cedb1f19 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Fri, 13 Mar 2026 10:57:40 +0100
Subject: [PATCH 10/18] Refactor the coord/vibr object

simplify vibrstr (vibr_t)
---
 src/v/evr.c       | 17 ++++++++++-------
 src/v/headless.c  |  5 ++++-
 src/v/load.c      | 25 +++++++++++++------------
 src/v/mode_read.c | 19 ++++++++++---------
 src/v/tools.c     | 30 +++++++++---------------------
 src/v/v.h         | 29 ++++++++---------------------
 6 files changed, 54 insertions(+), 71 deletions(-)

diff --git a/src/v/evr.c b/src/v/evr.c
index 6cb0525..a1da900 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -37,16 +37,16 @@ static void redraw_ac3(object * ent, drawpars * dp){
 
 static void redraw_vibro(object * ent, drawpars * dp){
 
-  atcoord * m    = ent->m[0];
-  double  * r0   = ent->vib.mode0;
-  double  * mode = ent->vib.modes->d + dp->n * m->n*3;
+  atcoord * m  = ent->m[0];
+  double  * r0 = ent->vib->r0;
+  double  * dr = ent->vib->disp + dp->n * m->n*3;
 
   if(dp->b>0 && !m->bond_flag){
     bonds_fill(dp->rl, dp->bmax, m);
     m->bond_flag = 1;
   }
 
-  vecsums(m->n*3, m->r, r0, mode, sin( dp->t * 2.0*M_PI/TMAX ) * 0.1*sqrt(m->n) );
+  vecsums(m->n*3, m->r, r0, dr, sin( dp->t * 2.0*M_PI/TMAX ) * 0.1*sqrt(m->n) );
   for(int j=0; j<m->n; j++){
     double v[3];
     r3mx(v, m->r+3*j, dp->ac3rmx);
@@ -54,7 +54,7 @@ static void redraw_vibro(object * ent, drawpars * dp){
   }
 
   ac3_draw(m, dp->r, dp->scale, dp->xy0, dp->b, dp->num);
-  vibro_text(ent->vib.modes, dp);
+  vibro_text(ent->vib, dp);
 
   return;
 }
@@ -349,9 +349,12 @@ void kp_move_d(object * ent, drawpars * dp){
 
 void kp_exit(object * ent, drawpars * dp){
   run_commands(NULL, dp->on_exit, dp, ent);
-  ent_free(ent, dp);
-  close_x();
+  obj_free(ent);
+  if(dp->f){
+    fclose(dp->f);
+  }
   dp->closed = 1;
+  close_x();
 }
 
 void kp_fw_toggle(object * ent __attribute__ ((unused)), drawpars * dp){
diff --git a/src/v/headless.c b/src/v/headless.c
index f24dfd9..8ee8d96 100644
--- a/src/v/headless.c
+++ b/src/v/headless.c
@@ -53,6 +53,9 @@ int headless(drawpars * dp, object * ent){
     bonds_fill(dp->rl, dp->bmax, ac);
   }
   run_commands(stdin, dp->com, dp, ent);
-  ent_free(ent, dp);
+  obj_free(ent);
+  if(dp->f){
+    fclose(dp->f);
+  }
   return 0;
 }
diff --git a/src/v/load.c b/src/v/load.c
index 7983cc3..c751ec0 100644
--- a/src/v/load.c
+++ b/src/v/load.c
@@ -35,7 +35,7 @@ void acs_readmore(FILE * f, int b, int center, int inertia, int bohr, object * a
       int N = acs->Nmem ? acs->Nmem*2 : N_MIN;
       atcoord ** ms = realloc(acs->m, N*sizeof(atcoord *));
       if(!ms){
-        acs_free(acs);
+        obj_free(acs);
         free(m);
         PRINT_ERR("cannot reallocate memory\n");
         abort();
@@ -55,17 +55,16 @@ static object * mode_read_try(FILE * f, atcoord * ac){
   rewind(f);
 
   int n = ac->n;
-  modestr * modes = mode_read(f, n);
+  vibr_t * modes = mode_read(f, n);
 
   if(modes){
-    object * vib = malloc(sizeof(object));
-    vib->Nmem = vib->n = 1;
-    vib->m    = malloc(vib->Nmem*sizeof(atcoord *));
-    vib->m[0] = ac;
-    vib->vib.modes = modes;
-    vib->vib.mode0 = malloc(sizeof(double)*n*3);
-    veccp(n*3, vib->vib.mode0, ac->r);
-    return vib;
+    object * ent = malloc(sizeof(object));
+    ent->Nmem  = ent->n = 1;
+    ent->m     = malloc(ent->Nmem*sizeof(atcoord *));
+    ent->m[0]  = ac;
+    ent->vib   = modes;
+    veccp(n*3, ent->vib->r0, ac->r);
+    return ent;
   }
   else{
     fseek(f, pos, SEEK_SET);
@@ -94,6 +93,7 @@ static object * ent_read(char * fname, drawpars * dp){
   acs->Nmem = 0;
   acs->n = 0;
   acs->m = NULL;
+  acs->vib = NULL;
 
   FILE * f = acs_read_newfile(acs, fname, dp);
   if(!f || !acs->n){
@@ -106,10 +106,10 @@ static object * ent_read(char * fname, drawpars * dp){
     object * vib = mode_read_try(f, acs->m[acs->n-1]);
     if(vib){
       acs->n--;
-      acs_free(acs);
+      obj_free(acs);
       fclose(f);
       dp->scale = ac3_scale(vib->m[0]);
-      dp->N = vib->vib.modes->n;
+      dp->N = vib->vib->n;
       dp->task = VIBRO;
       return vib;
     }
@@ -181,6 +181,7 @@ object * acs_from_var(int n, mol * m, drawpars * dp){
   object * acs = malloc(sizeof(object));
   acs->Nmem = acs->n = n;
   acs->m = malloc(acs->Nmem*sizeof(atcoord *));
+  acs->vib = NULL;
 
   for(int i=0; i<n; i++){
     acs->m[i] = atcoord_fill(m+i, dp->b, dp->center, dp->inertia, dp->bohr);
diff --git a/src/v/mode_read.c b/src/v/mode_read.c
index 8b6569c..9854aa9 100644
--- a/src/v/mode_read.c
+++ b/src/v/mode_read.c
@@ -1,6 +1,6 @@
 #include "v.h"
 
-static int readb(FILE * f, int i, int Nmax, int N, int na, modestr * m){
+static int readb(FILE * f, int i, int Nmax, int N, int na, vibr_t * m){
   double d;
   char   s[STRLEN];
   int    t,k,j;
@@ -21,7 +21,7 @@ static int readb(FILE * f, int i, int Nmax, int N, int na, modestr * m){
     if(s[1]=='i'){
       d = -d;
     }
-    m->f[i*Nmax+j] = d;
+    m->freq[i*Nmax+j] = d;
   }
 
   if (!fgets(s, sizeof(s), f)) {
@@ -41,7 +41,7 @@ static int readb(FILE * f, int i, int Nmax, int N, int na, modestr * m){
       if (fscanf (f, "%lf", &d) != 1) {
         return -1;
       }
-      m->d[3*na*(i*Nmax+j)+k] = d;
+      m->disp[3*na*(i*Nmax+j)+k] = d;
     }
   }
 #if 0
@@ -55,7 +55,7 @@ static int readb(FILE * f, int i, int Nmax, int N, int na, modestr * m){
   return 0;
 }
 
-modestr * mode_read (FILE * f, int na){
+vibr_t * mode_read (FILE * f, int na){
 
   const int N = 6;
   int  n = 0;
@@ -84,11 +84,12 @@ modestr * mode_read (FILE * f, int na){
     }
   }
 
-  size_t size = sizeof(modestr) + n*sizeof(double) + n*na*3*sizeof(double);
-  modestr * m = malloc(size);
-  m->n = n;
-  m->f = (double *)(m+1);
-  m->d = m->f+n;
+  size_t size = sizeof(vibr_t) + n*sizeof(double) + n*na*3*sizeof(double) + na*3*sizeof(double);
+  vibr_t * m = malloc(size);
+  m->n    = n;
+  m->freq = (double *)(m+1);
+  m->r0   = m->freq+n;
+  m->disp = m->r0+3*na;
 
   for (int i=0; i<3; i++){
     if (!fgets(s, sizeof(s), f)) {
diff --git a/src/v/tools.c b/src/v/tools.c
index 90e8ebb..fceafb0 100644
--- a/src/v/tools.c
+++ b/src/v/tools.c
@@ -1,27 +1,15 @@
 #include "v.h"
 #include "sym.h"
 
-void ent_free(object * ent, drawpars * dp){
-  if (dp->task == VIBRO){
-    free(ent->vib.mode0);
-    free(ent->vib.modes);
-    acs_free(ent);
+void obj_free(object * ent){
+  if(ent->vib){
+    free(ent->vib);
   }
-  else if (dp->task == AT3COORDS){
-    if(dp->f){
-      fclose(dp->f);
-    }
-    acs_free(ent);
-  }
-  return;
-}
-
-void acs_free(object * acs){
-  for(int i=0; i<acs->n; i++){
-    free(acs->m[i]);
+  for(int i=0; i<ent->n; i++){
+    free(ent->m[i]);
   }
-  free(acs->m);
-  free(acs);
+  free(ent->m);
+  free(ent);
   return;
 }
 
@@ -68,9 +56,9 @@ void ac3_text(atcoord * ac, drawpars * dp){
   return;
 }
 
-void vibro_text(modestr * ms, drawpars * dp){
+void vibro_text(vibr_t * ms, drawpars * dp){
   char text[STRLEN];
-  double fq = ms->f[dp->n];
+  double fq = ms->freq[dp->n];
   char i = fq > 0.0 ? ' ' : 'i';
   snprintf(text, sizeof(text),
            "%*d / %d   %.1lf%c   r = %.1lf   rl = %.1lf",
diff --git a/src/v/v.h b/src/v/v.h
index 7c78329..ee362d1 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -43,29 +43,17 @@ typedef struct {
 
 typedef struct {
   int      n;
-  double * f;
-  double * d;
-} modestr;
+  double * freq;
+  double * disp;
+  double * r0;
+} vibr_t;
 
 typedef struct {
-  modestr * modes;
-  double  * mode0;
-} vibrstr;
-
-typedef struct {
-//
-//  object
-//
   int n, Nmem;
   atcoord ** m;
-//
-// vibrstr
-//
-vibrstr vib;
-//
+  vibr_t * vib;
 } object;
 
-
 typedef struct {
 
   task_t task;          // data type
@@ -126,7 +114,7 @@ object * read_files(drawpars * dp);
 double ac3_scale(atcoord * ac);
 double acs_scale(object * acs);
 // mode_read.c
-modestr * mode_read(FILE * f, int na);
+vibr_t * mode_read(FILE * f, int na);
 // ac3_read*.c
 int read_cart_atom(FILE * f, int n, mol * m);
 atcoord * atcoord_fill(mol * m, int b, int center, int inertia, int bohr);
@@ -172,11 +160,10 @@ int  savepic      (char * s);
 int process_x_input(drawpars * dp, void * event);
 
 // tools.c
-void ent_free(object * ent, drawpars * dp);
-void acs_free(object * acs);
+void obj_free(object * ent);
 void newmol_prep(object * acs, drawpars * dp);
 void ac3_text(atcoord * ac, drawpars * dp);
-void vibro_text(modestr * ms, drawpars * dp);
+void vibro_text(vibr_t * ms, drawpars * dp);
 void pg(atcoord * a, double symtol);
 
 // headless.c

From 664dd3d61d9ba8a34e97c8bf2a9c628f5d04cdb7 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Fri, 13 Mar 2026 11:32:52 +0100
Subject: [PATCH 11/18] Cleanup structures with flexible array members

---
 src/mol/common.h     |  2 ++
 src/mol/mol.h        |  9 ++++++---
 src/sym/pointgroup.c | 19 +++++++++++++------
 src/sym/sym.h        |  8 ++++----
 src/v/ac3_read.c     | 10 ++++------
 src/v/mode_read.c    | 20 ++++++++++++++------
 6 files changed, 43 insertions(+), 25 deletions(-)

diff --git a/src/mol/common.h b/src/mol/common.h
index 8436896..5873029 100644
--- a/src/mol/common.h
+++ b/src/mol/common.h
@@ -6,6 +6,8 @@
 #define   BA    0.5291772
 #define   AB    1.88972616356109068947
 
+#define MEM_END(S,X) ( (S)->X + (X##_size)/sizeof(*((S)->X)) )
+
 #define MAX(x,y) ( ((x) > (y)) ? (x) : (y) )
 #define MIN(x,y) ( ((x) < (y)) ? (x) : (y) )
 
diff --git a/src/mol/mol.h b/src/mol/mol.h
index bc03478..eb2ae76 100644
--- a/src/mol/mol.h
+++ b/src/mol/mol.h
@@ -11,10 +11,13 @@ typedef struct {
 } mol;
 
 static inline mol * alloc_mol(int n){
-  mol * m = calloc(sizeof(mol)+3*n*sizeof(double)+n*sizeof(int), 1);
+  size_t r_size = sizeof(double) * n*3;
+  size_t q_size = sizeof(int   ) * n;
+  mol * m = calloc(sizeof(mol)+r_size+q_size, 1);
+  m->r = (double *) (m + 1);
+  m->q = (int    *) MEM_END(m, r);
+  m->name = NULL;
   m->n = n;
-  m->r = (double *)(m + 1);
-  m->q = (int *)(m->r + 3*n);
   return m;
 }
 
diff --git a/src/sym/pointgroup.c b/src/sym/pointgroup.c
index c6f5ec3..49d61d1 100644
--- a/src/sym/pointgroup.c
+++ b/src/sym/pointgroup.c
@@ -1,5 +1,17 @@
 #include "sym.h"
 
+static inline molsym * alloc_molsym(int a, int mssize){
+  size_t r_size = sizeof(double) * mssize*3;
+  size_t o_size = sizeof(int   ) * mssize;
+  size_t e_size = sizeof(elsym ) * mssize;
+  molsym * ms = calloc(sizeof(molsym)+ e_size + o_size + r_size, 1);
+  ms->r = (double *) (ms+1);
+  ms->o = (int    *) MEM_END(ms,r);
+  ms->e = (elsym  *) MEM_END(ms,o);
+  ms->a = a;
+  return ms;
+}
+
 static inline int isnew(int N, double * R, double r[3], double eps2){
   for(int i=0; i<N; i++){
     double t = fabs(r3d2(R+i*3, r));
@@ -354,12 +366,7 @@ molsym * pointgroup(mol * m, double eps){
 
 #define PRINTSYMEL(MS,I) //printf("\t%d %d %lf %lf %lf\n", MS->e[(I)], MS->o[(I)], MS->r[(I)*3], MS->r[(I)*3+1], MS->r[(I)*3+2]);
 #define MSSIZE 4
-  molsym * ms = malloc(sizeof(molsym)+MSSIZE*(sizeof(elsym)+sizeof(int)+3*sizeof(double)));
-  ms->a = m->n;
-  ms->n = 0;
-  ms->r = (double *)(ms+1);
-  ms->o = (int    *)(ms->r + MSSIZE*3);
-  ms->e = (elsym  *)(ms->o + MSSIZE);
+  molsym * ms = alloc_molsym(m->n, MSSIZE);
 
   double d[3];
   position(m, d, 0);
diff --git a/src/sym/sym.h b/src/sym/sym.h
index b933b91..ab50289 100644
--- a/src/sym/sym.h
+++ b/src/sym/sym.h
@@ -10,12 +10,12 @@
 typedef enum {INV, SIGMA, CN, SN} elsym;
 
 typedef struct {
-  styp     s;
+  double * r;  // vectors associated with generators
+  int    * o;  // orders of generators
+  elsym  * e;  // types  of generators
+  styp     s;  // point group
   int      a;  // number of atoms
   int      n;  // number of group generators
-  elsym  * e;  // types  of generators
-  int    * o;  // orders of generators
-  double * r;  // vectors associated with generators
 } molsym;
 
 molsym * pointgroup(mol * m, double eps);
diff --git a/src/v/ac3_read.c b/src/v/ac3_read.c
index 634f76c..06330b2 100644
--- a/src/v/ac3_read.c
+++ b/src/v/ac3_read.c
@@ -2,8 +2,6 @@
 #include "vecn.h"
 #include "vec3.h"
 
-#define END(S,X) ( (S)->X + (X##_size)/sizeof(*((S)->X)) )
-
 atcoord * atcoord_fill(mol * m0, int b, int center, int inertia, int bohr){
 
   int n = m0->n;
@@ -18,9 +16,9 @@ atcoord * atcoord_fill(mol * m0, int b, int center, int inertia, int bohr){
     m = malloc(size);
     m->n = n;
     m->r      = (double *) (m + 1);
-    m->bond_r = (double *) END(m,r);
-    m->q      = (int    *) END(m,bond_r);
-    m->bond_a = (int    *) END(m,q);
+    m->bond_r = (double *) MEM_END(m,r);
+    m->q      = (int    *) MEM_END(m,bond_r);
+    m->bond_a = (int    *) MEM_END(m,q);
     m->bond_flag = 0;
     m->bond_rl = 0.0;
   }
@@ -30,7 +28,7 @@ atcoord * atcoord_fill(mol * m0, int b, int center, int inertia, int bohr){
     m->n = n;
     m->r      = (double *) (m + 1);
     m->bond_r = NULL;
-    m->q      = (int    *) END(m,r);
+    m->q      = (int    *) MEM_END(m,r);
     m->bond_a = NULL;
     m->bond_flag = -1;
     m->bond_rl = 0.0;
diff --git a/src/v/mode_read.c b/src/v/mode_read.c
index 9854aa9..4cf2f11 100644
--- a/src/v/mode_read.c
+++ b/src/v/mode_read.c
@@ -1,5 +1,18 @@
 #include "v.h"
 
+static inline vibr_t * make_vibr_t(int n_modes, int n_atoms){
+  size_t freq_size = sizeof(double) * n_modes;
+  size_t r0_size   = sizeof(double) * n_atoms*3;
+  size_t disp_size = sizeof(double) * n_modes*n_atoms*3;
+  size_t size = sizeof(vibr_t) + freq_size + r0_size + disp_size;
+  vibr_t * v = malloc(size);
+  v->n    = n_modes;
+  v->freq = (double *) (v + 1);
+  v->disp = (double *) MEM_END(v,freq);
+  v->r0   = (double *) MEM_END(v,disp);
+  return v;
+}
+
 static int readb(FILE * f, int i, int Nmax, int N, int na, vibr_t * m){
   double d;
   char   s[STRLEN];
@@ -84,12 +97,7 @@ vibr_t * mode_read (FILE * f, int na){
     }
   }
 
-  size_t size = sizeof(vibr_t) + n*sizeof(double) + n*na*3*sizeof(double) + na*3*sizeof(double);
-  vibr_t * m = malloc(size);
-  m->n    = n;
-  m->freq = (double *)(m+1);
-  m->r0   = m->freq+n;
-  m->disp = m->r0+3*na;
+  vibr_t * m = make_vibr_t(n, na);
 
   for (int i=0; i<3; i++){
     if (!fgets(s, sizeof(s), f)) {

From 0af719402e3864641ab0ff5fa4e74078680a90bf Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sat, 14 Mar 2026 21:07:16 +0100
Subject: [PATCH 12/18] Refactor parameters (dp) structure and initialization

Fix memory leak in `j`ump input
---
 obj/api.d            |   2 +-
 obj/v.d              |   3 +-
 obj/v/ac3_draw.d     |   2 +-
 obj/v/ac3_print.d    |   2 +-
 obj/v/ac3_read.d     |   3 +-
 obj/v/ac3_read_in.d  |   4 +-
 obj/v/ac3_read_out.d |   2 +-
 obj/v/ac3_read_xyz.d |   2 +-
 obj/v/bonds.d        |   2 +-
 obj/v/cli.d          |   4 +-
 obj/v/evr.d          |   4 +-
 obj/v/get_atpar.d    |   2 +-
 obj/v/headless.d     |   2 +-
 obj/v/load.d         |   2 +-
 obj/v/loop.d         |   4 +-
 obj/v/man.d          |   2 +-
 obj/v/mode_read.d    |   2 +-
 obj/v/scale.d        |   2 +-
 obj/v/tools.d        |   4 +-
 obj/v/x.d            |   2 +-
 obj/v/xinput.d       |   2 +-
 src/api.c            |   9 +-
 src/mol/common.h     |   3 +
 src/v.c              |  23 ++--
 src/v/ac3_draw.c     |  22 ++--
 src/v/ac3_print.c    |  26 ++--
 src/v/ac3_read.c     |  17 +--
 src/v/bonds.c        |  20 +--
 src/v/cli.c          | 288 ++++++++++++++++++++++---------------------
 src/v/evr.c          | 138 ++++++++++-----------
 src/v/headless.c     |  14 +--
 src/v/load.c         |  48 ++++----
 src/v/loop.c         |  30 ++---
 src/v/pars.h         |  95 ++++++++++++++
 src/v/tools.c        |  20 +--
 src/v/v.h            |  90 +++-----------
 src/v/x.c            |   4 +-
 src/v/xinput.c       |  13 +-
 38 files changed, 485 insertions(+), 429 deletions(-)
 create mode 100644 src/v/pars.h

diff --git a/obj/api.d b/obj/api.d
index 87cc184..dc48b93 100644
--- a/obj/api.d
+++ b/obj/api.d
@@ -1,2 +1,2 @@
 obj/api.o obj-pic/api.o: src/api.c src/v/v.h src/mol/mol.h \
- src/mol/common.h
+ src/mol/common.h src/v/pars.h
diff --git a/obj/v.d b/obj/v.d
index e1d7b69..f0ff6dc 100644
--- a/obj/v.d
+++ b/obj/v.d
@@ -1,2 +1,3 @@
 obj/v.o obj-pic/v.o: src/v.c src/v/v.h src/mol/mol.h src/mol/common.h \
- src/v/x.h src/v/evr.h src/math/3d.h src/math/matrix.h src/math/vecn.h
+ src/v/pars.h src/v/x.h src/v/evr.h src/math/3d.h src/math/matrix.h \
+ src/math/vecn.h
diff --git a/obj/v/ac3_draw.d b/obj/v/ac3_draw.d
index 83c907e..ac2058d 100644
--- a/obj/v/ac3_draw.d
+++ b/obj/v/ac3_draw.d
@@ -1,2 +1,2 @@
 obj/v/ac3_draw.o obj-pic/v/ac3_draw.o: src/v/ac3_draw.c src/v/v.h \
- src/mol/mol.h src/mol/common.h src/v/x.h
+ src/mol/mol.h src/mol/common.h src/v/pars.h src/v/x.h
diff --git a/obj/v/ac3_print.d b/obj/v/ac3_print.d
index e95987c..197fbc5 100644
--- a/obj/v/ac3_print.d
+++ b/obj/v/ac3_print.d
@@ -1,2 +1,2 @@
 obj/v/ac3_print.o obj-pic/v/ac3_print.o: src/v/ac3_print.c src/v/v.h \
- src/mol/mol.h src/mol/common.h
+ src/mol/mol.h src/mol/common.h src/v/pars.h
diff --git a/obj/v/ac3_read.d b/obj/v/ac3_read.d
index 9fc7a3a..08c3d55 100644
--- a/obj/v/ac3_read.d
+++ b/obj/v/ac3_read.d
@@ -1,2 +1,3 @@
 obj/v/ac3_read.o obj-pic/v/ac3_read.o: src/v/ac3_read.c src/v/v.h \
- src/mol/mol.h src/mol/common.h src/math/vecn.h src/math/vec3.h
+ src/mol/mol.h src/mol/common.h src/v/pars.h src/math/vecn.h \
+ src/math/vec3.h
diff --git a/obj/v/ac3_read_in.d b/obj/v/ac3_read_in.d
index 4ee71dd..6dcdbcc 100644
--- a/obj/v/ac3_read_in.d
+++ b/obj/v/ac3_read_in.d
@@ -1,3 +1,3 @@
 obj/v/ac3_read_in.o obj-pic/v/ac3_read_in.o: src/v/ac3_read_in.c \
- src/v/v.h src/mol/mol.h src/mol/common.h src/math/3d.h src/math/matrix.h \
- src/math/vecn.h src/math/vec3.h
+ src/v/v.h src/mol/mol.h src/mol/common.h src/v/pars.h src/math/3d.h \
+ src/math/matrix.h src/math/vecn.h src/math/vec3.h
diff --git a/obj/v/ac3_read_out.d b/obj/v/ac3_read_out.d
index e2ff908..d0f0c45 100644
--- a/obj/v/ac3_read_out.d
+++ b/obj/v/ac3_read_out.d
@@ -1,2 +1,2 @@
 obj/v/ac3_read_out.o obj-pic/v/ac3_read_out.o: src/v/ac3_read_out.c \
- src/v/v.h src/mol/mol.h src/mol/common.h src/math/vec3.h
+ src/v/v.h src/mol/mol.h src/mol/common.h src/v/pars.h src/math/vec3.h
diff --git a/obj/v/ac3_read_xyz.d b/obj/v/ac3_read_xyz.d
index e4c8c36..9faf7c0 100644
--- a/obj/v/ac3_read_xyz.d
+++ b/obj/v/ac3_read_xyz.d
@@ -1,2 +1,2 @@
 obj/v/ac3_read_xyz.o obj-pic/v/ac3_read_xyz.o: src/v/ac3_read_xyz.c \
- src/v/v.h src/mol/mol.h src/mol/common.h
+ src/v/v.h src/mol/mol.h src/mol/common.h src/v/pars.h
diff --git a/obj/v/bonds.d b/obj/v/bonds.d
index d6da7fd..33d0df6 100644
--- a/obj/v/bonds.d
+++ b/obj/v/bonds.d
@@ -1,2 +1,2 @@
 obj/v/bonds.o obj-pic/v/bonds.o: src/v/bonds.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/math/vec3.h
+ src/mol/common.h src/v/pars.h src/math/vec3.h
diff --git a/obj/v/cli.d b/obj/v/cli.d
index 70cb4ee..b83ea3a 100644
--- a/obj/v/cli.d
+++ b/obj/v/cli.d
@@ -1,3 +1,3 @@
 obj/v/cli.o obj-pic/v/cli.o: src/v/cli.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/math/vecn.h src/math/matrix.h src/math/vecn.h \
- src/math/vec3.h
+ src/mol/common.h src/v/pars.h src/math/vecn.h src/math/matrix.h \
+ src/math/vecn.h src/math/vec3.h
diff --git a/obj/v/evr.d b/obj/v/evr.d
index 36e63cb..540e7cf 100644
--- a/obj/v/evr.d
+++ b/obj/v/evr.d
@@ -1,3 +1,3 @@
 obj/v/evr.o obj-pic/v/evr.o: src/v/evr.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/v/x.h src/v/evr.h src/math/3d.h src/math/matrix.h \
- src/math/vecn.h src/math/vec3.h
+ src/mol/common.h src/v/pars.h src/v/x.h src/v/evr.h src/math/3d.h \
+ src/math/matrix.h src/math/vecn.h src/math/vec3.h
diff --git a/obj/v/get_atpar.d b/obj/v/get_atpar.d
index b57c45a..cbf981f 100644
--- a/obj/v/get_atpar.d
+++ b/obj/v/get_atpar.d
@@ -1,2 +1,2 @@
 obj/v/get_atpar.o obj-pic/v/get_atpar.o: src/v/get_atpar.c src/v/v.h \
- src/mol/mol.h src/mol/common.h src/mol/elements.h
+ src/mol/mol.h src/mol/common.h src/v/pars.h src/mol/elements.h
diff --git a/obj/v/headless.d b/obj/v/headless.d
index f635684..3048fee 100644
--- a/obj/v/headless.d
+++ b/obj/v/headless.d
@@ -1,3 +1,3 @@
 obj/v/headless.o obj-pic/v/headless.o: src/v/headless.c src/v/v.h \
- src/mol/mol.h src/mol/common.h src/v/evr.h src/math/3d.h \
+ src/mol/mol.h src/mol/common.h src/v/pars.h src/v/evr.h src/math/3d.h \
  src/math/matrix.h src/math/vecn.h
diff --git a/obj/v/load.d b/obj/v/load.d
index e92d472..ea515ec 100644
--- a/obj/v/load.d
+++ b/obj/v/load.d
@@ -1,2 +1,2 @@
 obj/v/load.o obj-pic/v/load.o: src/v/load.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/math/vec3.h src/math/vecn.h
+ src/mol/common.h src/v/pars.h src/math/vec3.h src/math/vecn.h
diff --git a/obj/v/loop.d b/obj/v/loop.d
index 24176d7..4af8815 100644
--- a/obj/v/loop.d
+++ b/obj/v/loop.d
@@ -1,3 +1,3 @@
 obj/v/loop.o obj-pic/v/loop.o: src/v/loop.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/v/x.h src/v/evr.h src/math/3d.h src/math/matrix.h \
- src/math/vecn.h
+ src/mol/common.h src/v/pars.h src/v/x.h src/v/evr.h src/math/3d.h \
+ src/math/matrix.h src/math/vecn.h
diff --git a/obj/v/man.d b/obj/v/man.d
index a7667c4..67a241e 100644
--- a/obj/v/man.d
+++ b/obj/v/man.d
@@ -1,2 +1,2 @@
 obj/v/man.o obj-pic/v/man.o: src/v/man.c src/v/v.h src/mol/mol.h \
- src/mol/common.h
+ src/mol/common.h src/v/pars.h
diff --git a/obj/v/mode_read.d b/obj/v/mode_read.d
index c51ab23..f3a3c1c 100644
--- a/obj/v/mode_read.d
+++ b/obj/v/mode_read.d
@@ -1,2 +1,2 @@
 obj/v/mode_read.o obj-pic/v/mode_read.o: src/v/mode_read.c src/v/v.h \
- src/mol/mol.h src/mol/common.h
+ src/mol/mol.h src/mol/common.h src/v/pars.h
diff --git a/obj/v/scale.d b/obj/v/scale.d
index 5dd9798..c7301cb 100644
--- a/obj/v/scale.d
+++ b/obj/v/scale.d
@@ -1,2 +1,2 @@
 obj/v/scale.o obj-pic/v/scale.o: src/v/scale.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/math/vec3.h
+ src/mol/common.h src/v/pars.h src/math/vec3.h
diff --git a/obj/v/tools.d b/obj/v/tools.d
index 6e83f5a..5a2c5d4 100644
--- a/obj/v/tools.d
+++ b/obj/v/tools.d
@@ -1,3 +1,3 @@
 obj/v/tools.o obj-pic/v/tools.o: src/v/tools.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/sym/sym.h src/math/vec3.h src/math/3d.h \
- src/math/matrix.h src/math/vecn.h
+ src/mol/common.h src/v/pars.h src/sym/sym.h src/math/vec3.h \
+ src/math/3d.h src/math/matrix.h src/math/vecn.h
diff --git a/obj/v/x.d b/obj/v/x.d
index ae44fe9..c409187 100644
--- a/obj/v/x.d
+++ b/obj/v/x.d
@@ -1,2 +1,2 @@
 obj/v/x.o obj-pic/v/x.o: src/v/x.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/v/x.h
+ src/mol/common.h src/v/pars.h src/v/x.h
diff --git a/obj/v/xinput.d b/obj/v/xinput.d
index 7f4499a..069e87e 100644
--- a/obj/v/xinput.d
+++ b/obj/v/xinput.d
@@ -1,2 +1,2 @@
 obj/v/xinput.o obj-pic/v/xinput.o: src/v/xinput.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/v/x.h
+ src/mol/common.h src/v/pars.h src/v/x.h
diff --git a/src/api.c b/src/api.c
index d940d89..563585d 100644
--- a/src/api.c
+++ b/src/api.c
@@ -2,7 +2,6 @@
 #include "v.h"
 
 #define PRINTBUFLEN (1024*128)
-#define FREE0(PTR) { free(PTR); PTR = NULL; }
 
 struct {
   mol * inp_mols;
@@ -88,15 +87,15 @@ void PRINTOUT(FILE * f, char * format, ...){
   }
 }
 
-object * READ_FILES(drawpars * dp){
+object * READ_FILES(allpars * ap){
   object * ret;
   if(!globals.inp_mols){
-    ret = read_files(dp);
+    ret = read_files(ap);
   }
   else{
-    ret = acs_from_var(globals.n_inp_mols, globals.inp_mols, dp);
+    ret = acs_from_var(globals.n_inp_mols, globals.inp_mols, ap);
   }
-  FREE0(dp->input_files);
+  FREE0(ap->ip.input_files);
   return ret;
 }
 
diff --git a/src/mol/common.h b/src/mol/common.h
index 5873029..bc7da6d 100644
--- a/src/mol/common.h
+++ b/src/mol/common.h
@@ -6,6 +6,9 @@
 #define   BA    0.5291772
 #define   AB    1.88972616356109068947
 
+#define CLOSE0(F) {if(F){ fclose(F); F = NULL; }}
+#define FREE0(PTR) {if(PTR){ free(PTR); PTR = NULL; }}
+
 #define MEM_END(S,X) ( (S)->X + (X##_size)/sizeof(*((S)->X)) )
 
 #define MAX(x,y) ( ((x) > (y)) ? (x) : (y) )
diff --git a/src/v.c b/src/v.c
index 136be99..a56c657 100644
--- a/src/v.c
+++ b/src/v.c
@@ -78,31 +78,32 @@ int main (int argc, char * argv[]) {
 
   /*= Input ==================================================================*/
 
-  drawpars dp = cli_parse(argc, argv);
+  allpars ap = cli_parse(argc, argv);
 
-  object * ent = READ_FILES(&dp);
+  object * ent = READ_FILES(&ap);
 
   if(!ent){
     PRINT_ERR("no files to read\n");
     return 1;
   }
 
-  if(dp.n >= dp.N){
-    dp.n = dp.n%dp.N;
+  drawpars * dp = &ap.dp;
+  if(dp->n >= dp->N){
+    dp->n = dp->n%dp->N;
   }
-  else if(dp.n<0){
-    dp.n = dp.N-(-dp.n)%dp.N;
+  else if(dp->n<0){
+    dp->n = dp->N-(-dp->n)%dp->N;
   }
 
-  if(!dp.gui){
-    return headless(&dp, ent);
+  if(!ap.ip.gui){
+    return headless(dp, ent);
   }
 
   /*= X11 init ===============================================================*/
   ptf kp[NKP];
-  init_x(dp.fname, dp.colors);
+  init_x(dp->read.fname, ap.ip.colors);
   init_keys(kp);
-  init_font(dp.fontname);
+  init_font(ap.ip.fontname);
 #if 0
   myDrawString = &XDrawString;
 #else
@@ -115,7 +116,7 @@ int main (int argc, char * argv[]) {
 #endif
 
   /*= Main loop ==============================================================*/
-  main_loop(ent, &dp, kp);
+  main_loop(ent, dp, kp);
 
   return 0;
 }
diff --git a/src/v/ac3_draw.c b/src/v/ac3_draw.c
index 0429906..3de6900 100644
--- a/src/v/ac3_draw.c
+++ b/src/v/ac3_draw.c
@@ -33,27 +33,27 @@ static int cmpz(const void * p1, const void * p2){
     return  0;
 }
 
-void ac3_draw(atcoord * ac, double r0, double scale, double xy0[2], int b, int num){
+void ac3_draw(atcoord * ac, rendpars rend){
 
-#define SCREEN_X(X)  (W/2 + d*(xy0[0] + (X)))
-#define SCREEN_Y(Y)  (H/2 - d*(xy0[1] + (Y)))
+#define SCREEN_X(X)  (W/2 + d*(rend.xy0[0] + (X)))
+#define SCREEN_Y(Y)  (H/2 - d*(rend.xy0[1] + (Y)))
 
   CLEARCANV;
 
   int n = ac->n;
   kzstr * kz = malloc(sizeof(kzstr)*n);
-  int   * ks = (b>0) ? malloc(sizeof(int)*n) : NULL;
+  int   * ks = (rend.bonds>0) ? malloc(sizeof(int)*n) : NULL;
 
-  double d     = MIN(H,W) * scale;
+  double d     = MIN(H,W) * rend.scale;
   double resol = MIN(H,W) * RESOL_SCALE;
-  double r1  = r0 * resol * scale;
+  double r1  = rend.r * resol * rend.scale;
 
   for(int k=0; k<n; k++){
     kz[k].k = k;
     kz[k].z = ac->r[k*3+2];
   }
   qsort(kz, n, sizeof(kzstr), cmpz);
-  if(b>0){
+  if(rend.bonds>0){
     for(int i=0; i<n; i++){
       ks[ kz[i].k ] = i;
     }
@@ -73,19 +73,19 @@ void ac3_draw(atcoord * ac, double r0, double scale, double xy0[2], int b, int n
       XDrawArc(dis, canv, q>0?gc_black:gc_dot[1], x-r, y-r, 2*r, 2*r, 0, 360*64);
     }
 
-    if(num == 1){
+    if(rend.num == 1){
       char text[16];
       snprintf(text, sizeof(text), "%d", k+1);
       myDrawString(dis, canv, gc_black, x, y, text, strlen(text));
     }
-    else if(num == -1){
+    else if(rend.num == -1){
       char text[16];
       const char * s = getname(q);
       s ? snprintf(text, sizeof(text), "%s", s) :  snprintf(text, sizeof(text), "%d", q );
       myDrawString(dis, canv, gc_black, x, y, text, strlen(text));
     }
 
-    if(b>0){
+    if(rend.bonds>0){
       for(int j=k*BONDS_MAX; j<(k+1)*BONDS_MAX; j++){
         int k1 = ac->bond_a[j];
         if(k1 == -1 ){
@@ -104,7 +104,7 @@ void ac3_draw(atcoord * ac, double r0, double scale, double xy0[2], int b, int n
         }
         double dd = BOND_OFFSET * r / sqrt(r2d);
         XDrawLine(dis, canv, gc_black, x+dd*dx, y+dd*dy, x1, y1);
-        if(b==2){
+        if(rend.bonds==2){
           char text[16];
           snprintf(text, sizeof(text), "%.3lf", ac->bond_r[j]);
           myDrawString(dis, canv, gc_black, x+dx/2, y+dy/2, text, strlen(text));
diff --git a/src/v/ac3_print.c b/src/v/ac3_print.c
index 16d875e..8f6986e 100644
--- a/src/v/ac3_print.c
+++ b/src/v/ac3_print.c
@@ -1,14 +1,14 @@
 #include "v.h"
 
-void ac3_print(atcoord * ac, double xy0[2], int b){
+void ac3_print(atcoord * ac, rendpars rend){
   PRINTOUT(stdout, "$molecule\ncart\n");
   for(int k=0; k<ac->n; k++){
     PRINTOUT(stdout, "%3d   % lf   % lf   % lf",
         ac->q[k],
-        xy0[0] + ac->r[k*3  ],
-        xy0[1] + ac->r[k*3+1],
+        rend.xy0[0] + ac->r[k*3  ],
+        rend.xy0[1] + ac->r[k*3+1],
                  ac->r[k*3+2]);
-    if(b>0){
+    if(rend.bonds>0){
       for(int j=0; j<BONDS_MAX; j++){
         int k1 = ac->bond_a[k*BONDS_MAX+j];
         if(k1 == -1 ){
@@ -23,7 +23,7 @@ void ac3_print(atcoord * ac, double xy0[2], int b){
   return;
 }
 
-void ac3_print_xyz(atcoord * ac, double xy0[2]){
+void ac3_print_xyz(atcoord * ac, rendpars rend){
   PRINTOUT(stdout, "%d\n\n", ac->n);
   for(int k=0; k<ac->n; k++){
     const char * s = getname(ac->q[k]);
@@ -35,33 +35,33 @@ void ac3_print_xyz(atcoord * ac, double xy0[2]){
       PRINTOUT(stdout, " %3d", ac->q[k]);
     }
     PRINTOUT(stdout, "   % lf   % lf   % lf\n",
-        xy0[0] + ac->r[k*3  ],
-        xy0[1] + ac->r[k*3+1],
+        rend.xy0[0] + ac->r[k*3  ],
+        rend.xy0[1] + ac->r[k*3+1],
                  ac->r[k*3+2]);
   }
   return;
 }
 
-void ac3_print2fig(atcoord * ac, double xy0[2], int b, double * v){
+void ac3_print2fig(atcoord * ac, rendpars rend, double * v){
 
   int n = ac->n;
   for(int i=0; i<n; i++){
     PRINTOUT(stdout, "atom %3d% 13.7lf% 13.7lf% 13.7lf\n", ac->q[i],
-        xy0[0] + ac->r[i*3  ],
-        xy0[1] + ac->r[i*3+1],
+        rend.xy0[0] + ac->r[i*3  ],
+        rend.xy0[1] + ac->r[i*3+1],
                  ac->r[i*3+2]);
   }
 
   if(v){
     for(int i=0; i<8; i++){
       PRINTOUT(stdout, "atom %3d% 13.7lf% 13.7lf% 13.7lf\n", 0,
-          xy0[0] + v[i*3  ],
-          xy0[1] + v[i*3+1],
+          rend.xy0[0] + v[i*3  ],
+          rend.xy0[1] + v[i*3+1],
                    v[i*3+2]);
     }
   }
 
-  if(b>0){
+  if(rend.bonds>0){
     for(int k=0; k<n; k++){
       for(int j=0; j<BONDS_MAX; j++){
         int k1 = ac->bond_a[k*BONDS_MAX+j];
diff --git a/src/v/ac3_read.c b/src/v/ac3_read.c
index 06330b2..6b89461 100644
--- a/src/v/ac3_read.c
+++ b/src/v/ac3_read.c
@@ -2,7 +2,7 @@
 #include "vecn.h"
 #include "vec3.h"
 
-atcoord * atcoord_fill(mol * m0, int b, int center, int inertia, int bohr){
+atcoord * atcoord_fill(mol * m0, int b, const geompars geom){
 
   int n = m0->n;
 
@@ -42,23 +42,24 @@ atcoord * atcoord_fill(mol * m0, int b, int center, int inertia, int bohr){
   }
   m->fname = m0->name;
 
-  if(bohr){
+  if(geom.bohr){
     vecscal(n*3, m->r, BA);
   }
-  if(inertia){
+  if(geom.inertia){
     // should not change m0
     position(&((mol){.n=n, .q=m->q, .r=m->r}), NULL, 1);
   }
-  if(center){
-    center_mol(n, m->r, center==2 ? m->q : NULL);
+  if(geom.center){
+    center_mol(n, m->r, geom.center==2 ? m->q : NULL);
   }
 
   return m;
 }
 
-atcoord * ac3_read(FILE * f, int b, int center, int inertia, int bohr, const char * fname, format_t * format){
+atcoord * ac3_read(readpars read, int b, const geompars geom, format_t * format){
 
   mol * m = NULL;
+  FILE * f = read.f;
 
   switch(*format){
     case XYZ:
@@ -95,9 +96,9 @@ atcoord * ac3_read(FILE * f, int b, int center, int inertia, int bohr, const cha
   if(!m){
     return NULL;
   }
-  m->name = fname;
+  m->name = read.fname;
 
-  atcoord * M = atcoord_fill(m, b, center, inertia, bohr);
+  atcoord * M = atcoord_fill(m, b, geom);
   free(m);
   return M;
 }
diff --git a/src/v/bonds.c b/src/v/bonds.c
index 8534273..68084e4 100644
--- a/src/v/bonds.c
+++ b/src/v/bonds.c
@@ -33,8 +33,9 @@ static void makelist(int bsize_max, int * bsize, int * list,
   return;
 }
 
-static void bonds_add(double rl, double bmax, atcoord * ac){
-
+static void bonds_add(bondpars bond, atcoord * ac){
+  double bmax = bond.bmax;
+  double rl   = bond.rl;
   double dmax = (bmax > 0.0) ? bmax : (DMAX_SCALE * rl * getmaxradius(ac->n, ac->q));
 
   double rmin[3], rmax[3];
@@ -154,7 +155,7 @@ static void bonds_add(double rl, double bmax, atcoord * ac){
   return;
 }
 
-static void bonds_reduce(double rl, atcoord * ac){
+static void bonds_reduce(bondpars bond, atcoord * ac){
   for(int k1=0; k1<ac->n; k1++){
     double r1 = getradius(ac->q[k1]);
     int nb = 0;
@@ -163,7 +164,7 @@ static void bonds_reduce(double rl, atcoord * ac){
       if(k2==-1) break;
       double r  = ac->bond_r[k1*BONDS_MAX+j];
       double r2 = getradius(ac->q[k2]);
-      if( r < rl*(r1+r2) ){
+      if( r < bond.rl*(r1+r2) ){
         ac->bond_a[k1*BONDS_MAX+nb] = k2;
         ac->bond_r[k1*BONDS_MAX+nb] = r;
         nb++;
@@ -176,14 +177,15 @@ static void bonds_reduce(double rl, atcoord * ac){
   return;
 }
 
-void bonds_fill(double rl, double bmax, atcoord * ac){
-  if(rl > ac->bond_rl){
-    bonds_add   (rl, bmax, ac);
+void bonds_fill(bondpars bond, atcoord * ac){
+  if(bond.rl > ac->bond_rl){
+    bonds_add   (bond, ac);
   }
   else{
-    bonds_reduce(rl, ac);
+    bonds_reduce(bond, ac);
   }
-  ac->bond_rl = rl;
+  ac->bond_rl = bond.rl;
+  ac->bond_flag = 1;
   return;
 }
 
diff --git a/src/v/cli.c b/src/v/cli.c
index 0bb28d3..4673a66 100644
--- a/src/v/cli.c
+++ b/src/v/cli.c
@@ -3,104 +3,142 @@
 #include "matrix.h"
 #include "vec3.h"
 
-static int sscan_rot(const char * arg, double rot[9]){
-  return sscanf(arg, "rot:%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf", rot,  rot+1, rot+2, rot+3, rot+4, rot+5, rot+6, rot+7, rot+8);
-}
-
-static int sscan_cell(const char * arg, double cell[9]){
-  int count = sscanf(arg, "cell:b%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf", cell,  cell+1, cell+2, cell+3, cell+4, cell+5, cell+6, cell+7, cell+8);
-  if(count==9 || count==3){
-    vecscal(count, cell, BA);
-    return count;
+#define EPS2 1e-15
+
+static int lazysscanf(char * const s, const char * const template, char ** ret){
+  // if the string `s` begins with the template,
+  // assign *ret to the part of the string after the template,
+  // otherwise do nothing
+  int n = strlen(template);
+  int r = !strncmp(template, s, n);
+  if(r){
+    if(strlen(s)==n){
+      PRINT_WARN("option %s needs an argument\n", template)
+    }
+    else{
+      *ret = s+n;
+    }
   }
-  count = sscanf(arg, "cell:%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf", cell,  cell+1, cell+2, cell+3, cell+4, cell+5, cell+6, cell+7, cell+8);
-  return count;
+  return r;
 }
 
-static int sscan_shell(const char * arg, double shell[2]){
-  int count = sscanf (arg, "shell:b%lf,%lf", shell, shell+1);
-  if(count==2){
-    vecscal(count, shell, BA);
-    return count;
+static int sscan_rot(const char * arg, double ac3rmx[9]){
+  double rot[9];
+  int count = sscanf(arg, "rot:%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf", rot, rot+1, rot+2, rot+3, rot+4, rot+5, rot+6, rot+7, rot+8);
+  if(count <= 0){
+    return 0;
   }
-  count = sscanf (arg, "shell:%lf,%lf", shell, shell+1);
-  return count;
+  else if(count == 9){
+    veccp(9, ac3rmx, rot);  // we don't check if it is unitary
+  }
+  else{
+    PRINT_WARN("option `rot:` takes exactly 9 comma-separated arguments\n")
+  }
+  return 1;
 }
 
-static void getcell(double cell[9], drawpars * dp, int cell_count){
+static int sscan_cell(const char * arg, cellpars * cp){
+  double cell[9];
+  int count = sscanf(arg, "cell:b%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf", cell, cell+1, cell+2, cell+3, cell+4, cell+5, cell+6, cell+7, cell+8);
+  if(count > 0){
+    if(count==9 || count==3){
+      vecscal(count, cell, BA);
+    }
+    else{
+      PRINT_WARN("option `cell:b` takes exactly 3 or 9 comma-separated arguments\n")
+      return 1;
+    }
+  }
+  else{
+    count = sscanf(arg, "cell:%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf", cell, cell+1, cell+2, cell+3, cell+4, cell+5, cell+6, cell+7, cell+8);
+    if(count <= 0){
+      return 0;
+    }
+    else if(count!=3 && count!=9){
+      PRINT_WARN("option `cell:` takes exactly 3 or 9 comma-separated arguments\n")
+      return 1;
+    }
+  }
 
-  double a[3]={};
-  double b[3]={};
-  double c[3]={};
-  if(cell_count==3){
+  double a[3]={}, b[3]={}, c[3]={};
+  if(count==3){
     a[0] = cell[0];
     b[1] = cell[1];
     c[2] = cell[2];
   }
-  else if(cell_count==9){
+  else{
     r3cp(a, cell+0);
     r3cp(b, cell+3);
     r3cp(c, cell+6);
   }
 
-  r3sums3(dp->vertices+ 0, a, -0.5, b, -0.5, c, -0.5);
-  r3sums3(dp->vertices+ 3, a, +0.5, b, -0.5, c, -0.5);
-  r3sums3(dp->vertices+ 6, a, -0.5, b, +0.5, c, -0.5);
-  r3sums3(dp->vertices+ 9, a, -0.5, b, -0.5, c, +0.5);
-  r3sums3(dp->vertices+12, a, +0.5, b, +0.5, c, -0.5);
-  r3sums3(dp->vertices+15, a, +0.5, b, -0.5, c, +0.5);
-  r3sums3(dp->vertices+18, a, -0.5, b, +0.5, c, +0.5);
-  r3sums3(dp->vertices+21, a, +0.5, b, +0.5, c, +0.5);
+  r3sums3(cp->vertices+ 0, a, -0.5, b, -0.5, c, -0.5);
+  r3sums3(cp->vertices+ 3, a, +0.5, b, -0.5, c, -0.5);
+  r3sums3(cp->vertices+ 6, a, -0.5, b, +0.5, c, -0.5);
+  r3sums3(cp->vertices+ 9, a, -0.5, b, -0.5, c, +0.5);
+  r3sums3(cp->vertices+12, a, +0.5, b, +0.5, c, -0.5);
+  r3sums3(cp->vertices+15, a, +0.5, b, -0.5, c, +0.5);
+  r3sums3(cp->vertices+18, a, -0.5, b, +0.5, c, +0.5);
+  r3sums3(cp->vertices+21, a, +0.5, b, +0.5, c, +0.5);
 
   double rot_to_lab_basis[9] = {a[0], b[0], c[0],
                                 a[1], b[1], c[1],
                                 a[2], b[2], c[2]};
-  veccp(9, dp->rot_to_lab_basis, rot_to_lab_basis);
-  mx_id(3, dp->rot_to_cell_basis);
-  mx_inv(3, 3, dp->rot_to_cell_basis, rot_to_lab_basis, 1e-15);
+  veccp(9,     cp->rot_to_lab_basis, rot_to_lab_basis);
+  mx_id(3,     cp->rot_to_cell_basis);
+  mx_inv(3, 3, cp->rot_to_cell_basis, rot_to_lab_basis, EPS2);
 
-  dp->vert = 1;
-  return;
+  cp->vert = 1;
+  return 1;
 }
 
-static void getshell(double shell[2], drawpars * dp){
-  dp->vertices[0] = shell[0];
-  dp->vertices[1] = shell[1];
-  dp->vert = 2;
-  return;
+static int sscan_shell(const char * arg, cellpars * cp){
+  double shell[2];
+  int count = sscanf(arg, "shell:b%lf,%lf", shell, shell+1);
+  if(count > 0){
+    if(count==2)
+      vecscal(count, shell, BA);
+  }
+  else{
+    count = sscanf(arg, "shell:%lf,%lf", shell, shell+1);
+  }
+  if(count <= 0)
+    return 0;
+  if(count == 2){
+    cp->vertices[0] = shell[0];
+    cp->vertices[1] = shell[1];
+    cp->vert = 2;
+  }
+  return 1;
 }
 
-static int cli_parse_arg(char * arg, drawpars * dp){
-  int vib   = -1;
-  int bonds = 1;
-  int frame = 1;
-  double rot  [9]={0};
-  double cell [9]={0};
-  double shell[2]={0};
-  double tf = 0.0;
-  double bmax = 0.0;
-  char ts[256] = "";
-
-  int a0  = sscanf (arg, "vib:%d", &vib);
-  int a1  = sscanf (arg, "dt:%lf", &tf);
-  int a2  = sscanf (arg, "symtol:%lf", &(dp->symtol));
-  int a3  = sscanf (arg, "bonds:%d", &bonds);
-  int a4  = sscanf (arg, "z:%d,%d,%d,%d,%d", dp->z, dp->z+1, dp->z+2, dp->z+3, dp->z+4);
-  int a5  = sscanf (arg, "font:%255s", dp->fontname);
-  int a6  = sscanf (arg, "gui:%d", &(dp->gui));
-  int a7  = sscanf (arg, "bohr:%d", &(dp->bohr));
-  int a8  = sscanf (arg, "bmax:%lf", &bmax);
-  int a9  = sscanf (arg, "frame:%d", &frame);
-  int a10 = sscanf (arg, "center:%d", &(dp->center));
-  int a11 = sscanf (arg, "inertia:%d", &(dp->inertia));
-  int a12 = sscanf (arg, "com:%255s", dp->com);
-  int a13 = sscanf (arg, "exitcom:%255s", dp->on_exit);
-  int a14 = sscanf (arg, "colors:%255s", ts);
-  int rot_count   = sscan_rot  (arg, rot);
-  int cell_count  = sscan_cell (arg, cell);
-  int shell_count = sscan_shell(arg, shell);
-
-  int cli = a0||a1||a2||a3||a4||a5||a6||a7||a8||a9||a10||a11||a12||a13||a14 || rot_count||cell_count||shell_count;
+static int cli_parse_arg(char * arg, allpars * ap){
+  drawpars * dp = &ap->dp;
+  initpars * ip = &ap->ip;
+  int vib = -1, bonds = -2, frame = 0;
+  double tf = 0, bmax = 0;
+  char * ts = NULL;
+
+  int cli =
+       sscanf (arg, "vib:%d",     &vib)
+    || sscanf (arg, "bonds:%d",   &bonds)
+    || sscanf (arg, "dt:%lf",     &tf)
+    || sscanf (arg, "bmax:%lf",   &bmax)
+    || sscanf (arg, "frame:%d",   &frame)
+    || sscanf (arg, "symtol:%lf", &dp->anal.symtol)
+    || sscanf (arg, "gui:%d",     &ip->gui)
+    || sscanf (arg, "bohr:%d",    &dp->geom.bohr)
+    || sscanf (arg, "center:%d",  &dp->geom.center)
+    || sscanf (arg, "inertia:%d", &dp->geom.inertia)
+    || sscanf (arg, "z:%d,%d,%d,%d,%d", dp->anal.intcoord, dp->anal.intcoord+1, dp->anal.intcoord+2, dp->anal.intcoord+3, dp->anal.intcoord+4)
+    || lazysscanf(arg, "font:",    &ip->fontname)
+    || lazysscanf(arg, "com:",     &dp->ui.com)
+    || lazysscanf(arg, "exitcom:", &dp->ui.on_exit)
+    || lazysscanf(arg, "colors:",  &ts)
+    || sscan_rot  (arg, dp->rend.ac3rmx)
+    || sscan_cell (arg, &dp->cell)
+    || sscan_shell(arg, &dp->cell)
+    ;
 
   if(vib==0){
     dp->task = AT3COORDS;
@@ -109,26 +147,30 @@ static int cli_parse_arg(char * arg, drawpars * dp){
     dp->task = VIBRO;
   }
 
-  if(!bonds){
-    dp->b = -1;
+  if(bonds==0){
+    dp->rend.bonds = -1;
   }
 
   if(tf>0.0){
-    dp->dt = ceil(tf*1e6);
+    dp->anim.dt = ceil(tf*1e6);
   }
 
   if(bmax>0.0){
-    dp->bmax = bmax;
+    dp->bond.bmax = bmax;
+  }
+
+  if(frame){
+    dp->n = frame-1;
   }
 
-  if(ts[0]){
+  if(ts){
     const char * const colorscheme_names[] = {[V_COLORS] = "v", [CPK_COLORS] = "cpk"};
     int ncs = sizeof(colorscheme_names)/sizeof(colorscheme_names[0]);
     for(int i=0; i<ncs; i++){
       int l0 = strlen(colorscheme_names[i]);
       int l1 = strlen(ts);
       if((l0==l1) && (!strncmp(ts, colorscheme_names[i], l0))){
-        dp->colors = i;
+        ip->colors = i;
         break;
       }
       if(i==ncs-1){
@@ -137,77 +179,45 @@ static int cli_parse_arg(char * arg, drawpars * dp){
     }
   }
 
-  if(rot_count==9){
-    veccp(9, dp->ac3rmx, rot); // we don't check if the matrix is unitary
-  }
-  if(cell_count==3 || cell_count==9){
-    getcell(cell, dp, cell_count);
-  }
-  if(shell_count==2){
-    getshell(shell, dp);
-  }
-  dp->n = frame-1;
-
   if(!cli){
-    dp->input_files[dp->input_files_n++] = arg;
+    ip->input_files[ip->input_files_n++] = arg;
   }
   return cli;
 }
 
-static drawpars dp_init(void){
-  drawpars dp = {};
-  dp.task = UNKNOWN;
-  dp.gui  = 1;
-  dp.input = 0;
-  memset(dp.input_text, 0, STRLEN);
-  dp.dt   = DEFAULT_TIMEOUT;
-  memset(dp.fontname, 0, STRLEN);
-  dp.n   = 0;
-  dp.fbw = 0;
-  dp.num = 0;
-  dp.t   = 0;
-  dp.rl  = 1.0;
-  dp.r   = 1.0;
-  dp.xy0[0] = dp.xy0[1] = 0.0;
-  mx_id(3, dp.ac3rmx);
-  // from command-line
-  dp.inertia = 0;
-  dp.center = 1;
-  dp.b = 1;
-  dp.bmax = 0.0;
-  dp.symtol = DEFAULT_SYMTOL;
-  dp.vert = -1;
-  dp.z[0] = dp.z[1] = dp.z[2] = dp.z[3] = dp.z[4] = 0;
-  vecset(3*8, dp.vertices, 0.0);
-  memset(dp.com, 0, STRLEN);
-  memset(dp.on_exit, 0, STRLEN);
-  dp.input_files_n = 0;
-  dp.input_files = NULL;
-  dp.colors = V_COLORS;
-  // from data read
-  dp.scale = 1.0;
-  dp.N = 0;
-  dp.f = NULL;
-  dp.fname = NULL;
-  dp.bohr = 0;
-  // runtime
-  dp.closed = 0;
-  return dp;
+static allpars allpars_init(void){
+  allpars ap = {};  // everything not set below is 0 / 0.0 / NULL / '\0'
+
+  ap.ip.gui    = 1;
+  ap.ip.colors = V_COLORS;
+
+  ap.dp.task        = UNKNOWN;
+  ap.dp.anim.dt     = DEFAULT_TIMEOUT;
+  ap.dp.anal.symtol = DEFAULT_SYMTOL;
+  ap.dp.bond.rl     = 1.0;
+  ap.dp.cell.vert   = -1;
+  ap.dp.geom.center = 1;
+
+  ap.dp.rend.r     = 1.0;
+  ap.dp.rend.scale = 1.0;
+  ap.dp.rend.bonds = 1;
+  mx_id(3, ap.dp.rend.ac3rmx);
+
+  return ap;
 }
 
-drawpars cli_parse(int argc, char ** argv){
-  drawpars dp = dp_init();
-  dp.input_files = malloc(argc*sizeof(char*));
+allpars cli_parse(int argc, char ** argv){
+  allpars ap = allpars_init();
+  ap.ip.input_files = malloc(argc*sizeof(char*));
   for(int i=1; i<argc; i++){
-    cli_parse_arg(argv[i], &dp);
+    cli_parse_arg(argv[i], &ap);
   }
 
-  if(!dp.gui){
-    if(dp.task == VIBRO){
+  if(!ap.ip.gui){
+    if(ap.dp.task == VIBRO){
       PRINT_WARN("normal modes are not supported in the headless regime\n");
     }
-    dp.task = AT3COORDS;
+    ap.dp.task = AT3COORDS;
   }
-
-  return dp;
+  return ap;
 }
diff --git a/src/v/evr.c b/src/v/evr.c
index a1da900..7b97f2a 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -13,23 +13,22 @@ static const double rl_move_pbc_scale = 0.9;
 static void redraw_ac3(object * ent, drawpars * dp){
   atcoord * ac = ent->m[dp->n];
 
-  if(dp->b>0 && !ac->bond_flag){
-    bonds_fill(dp->rl, dp->bmax, ac);
-    ac->bond_flag = 1;
+  if(dp->rend.bonds>0 && !ac->bond_flag){
+    bonds_fill(dp->bond, ac);
   }
 
-  ac3_draw(ac, dp->r, dp->scale, dp->xy0, dp->b, dp->num);
+  ac3_draw(ac, dp->rend);
   ac3_text(ac, dp);
 
-  if(dp->vert == 1){
+  if(dp->cell.vert == 1){
     double v[24];
     for(int i=0; i<8; i++){
-      r3mx (v+3*i, dp->vertices+3*i, dp->ac3rmx);
+      r3mx (v+3*i, dp->cell.vertices+3*i, dp->rend.ac3rmx);
     }
-    drawvertices(v, dp->scale, dp->xy0);
+    drawvertices(v, dp->rend.scale, dp->rend.xy0);
   }
-  else if(dp->vert == 2){
-    drawshell(dp->vertices[0], dp->vertices[1], dp->scale, dp->xy0);
+  else if(dp->cell.vert == 2){
+    drawshell(dp->cell.vertices[0], dp->cell.vertices[1], dp->rend.scale, dp->rend.xy0);
   }
 
   return;
@@ -41,19 +40,18 @@ static void redraw_vibro(object * ent, drawpars * dp){
   double  * r0 = ent->vib->r0;
   double  * dr = ent->vib->disp + dp->n * m->n*3;
 
-  if(dp->b>0 && !m->bond_flag){
-    bonds_fill(dp->rl, dp->bmax, m);
-    m->bond_flag = 1;
+  if(dp->rend.bonds>0 && !m->bond_flag){
+    bonds_fill(dp->bond, m);
   }
 
-  vecsums(m->n*3, m->r, r0, dr, sin( dp->t * 2.0*M_PI/TMAX ) * 0.1*sqrt(m->n) );
+  vecsums(m->n*3, m->r, r0, dr, sin( dp->anim.t * 2.0*M_PI/TMAX ) * 0.1*sqrt(m->n) );
   for(int j=0; j<m->n; j++){
     double v[3];
-    r3mx(v, m->r+3*j, dp->ac3rmx);
+    r3mx(v, m->r+3*j, dp->rend.ac3rmx);
     r3cp(m->r+3*j, v);
   }
 
-  ac3_draw(m, dp->r, dp->scale, dp->xy0, dp->b, dp->num);
+  ac3_draw(m, dp->rend);
   vibro_text(ent->vib, dp);
 
   return;
@@ -62,12 +60,12 @@ static void redraw_vibro(object * ent, drawpars * dp){
 void kp_readmore(object * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
     object * acs = ent;
-    if(!dp->f){
-      PRINT_ERR("cannot read from the file '%s'\n", dp->fname);
+    if(!dp->read.f){
+      PRINT_ERR("cannot read from the file '%s'\n", dp->read.fname);
       return;
     }
-    fseek(dp->f, 0, SEEK_CUR);
-    acs_readmore(dp->f, dp->b, dp->center, dp->inertia, dp->bohr, acs, dp->fname);
+    fseek(dp->read.f, 0, SEEK_CUR);
+    acs_readmore(dp->read, dp->rend.bonds, dp->geom, acs);
     newmol_prep(acs, dp);
     redraw_ac3 (acs, dp);
   }
@@ -77,8 +75,8 @@ void kp_readmore(object * ent, drawpars * dp){
 void kp_readagain(object * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
 
-    if(!dp->f || !(fclose(dp->f), dp->f = fopen(dp->fname, "r"))){
-      PRINT_WARN("cannot reload the file '%s'\n", dp->fname);
+    if(!dp->read.f || !(fclose(dp->read.f), dp->read.f = fopen(dp->read.fname, "r"))){
+      PRINT_WARN("cannot reload the file '%s'\n", dp->read.fname);
       return;
     }
 
@@ -88,7 +86,7 @@ void kp_readagain(object * ent, drawpars * dp){
     }
     acs->n = dp->N = dp->n = 0;
 
-    acs_readmore(dp->f, dp->b, dp->center, dp->inertia, dp->bohr, acs, dp->fname);
+    acs_readmore(dp->read, dp->rend.bonds, dp->geom, acs);
     newmol_prep(acs, dp);
     redraw_ac3 (acs, dp);
   }
@@ -98,7 +96,7 @@ void kp_readagain(object * ent, drawpars * dp){
 void kp_print(object * ent, drawpars * dp){
   if (dp->task == AT3COORDS){
     atcoord * ac = ent->m[dp->n];
-    ac3_print(ac, dp->xy0, dp->b);
+    ac3_print(ac, dp->rend);
   }
   return;
 }
@@ -106,13 +104,13 @@ void kp_print(object * ent, drawpars * dp){
 void kp_print_xyz(object * ent, drawpars * dp){
   if (dp->task == AT3COORDS){
     atcoord * ac = ent->m[dp->n];
-    ac3_print_xyz(ac, dp->xy0);
+    ac3_print_xyz(ac, dp->rend);
   }
   return;
 }
 
 void kp_printrot(object * ent __attribute__ ((unused)), drawpars * dp){
-  double * U = dp->ac3rmx;
+  double * U = dp->rend.ac3rmx;
   for(int i=0; i<3; i++){
     PRINTOUT(stdout, "rotation> % 20.15lf % 20.15lf % 20.15lf\n", U[i*3], U[i*3+1], U[i*3+2]);
   }
@@ -124,13 +122,13 @@ void kp_printrot(object * ent __attribute__ ((unused)), drawpars * dp){
 void kp_print2fig(object * ent, drawpars * dp){
   if (dp->task == AT3COORDS){
     double v[3*8];
-    if(dp->vert == 1){
+    if(dp->cell.vert == 1){
       for(int i=0; i<8; i++){
-        r3mx (v+3*i, dp->vertices+3*i, dp->ac3rmx);
+        r3mx (v+3*i, dp->cell.vertices+3*i, dp->rend.ac3rmx);
       }
     }
     atcoord * ac = ent->m[dp->n];
-    ac3_print2fig(ac, dp->xy0, dp->b, dp->vert==1?v:NULL);
+    ac3_print2fig(ac, dp->rend, dp->cell.vert==1?v:NULL);
   }
   return;
 }
@@ -144,41 +142,41 @@ static void rl_changed(object * ent, drawpars * dp){
 }
 
 void kp_rl_dec(object * ent, drawpars * dp){
-  if(dp->b>0){
-    dp->rl /= step_r;
+  if(dp->rend.bonds>0){
+    dp->bond.rl /= step_r;
     rl_changed(ent, dp);
   }
   return;
 }
 
 void kp_rl_inc(object * ent, drawpars * dp){
-  if(dp->b>0){
-    dp->rl *= step_r;
+  if(dp->rend.bonds>0){
+    dp->bond.rl *= step_r;
     rl_changed(ent, dp);
   }
   return;
 }
 
 void kp_r_dec(object * ent, drawpars * dp){
-  dp->r /= step_r;
+  dp->rend.r /= step_r;
   exp_redraw(ent, dp);
   return;
 }
 
 void kp_r_inc(object * ent, drawpars * dp){
-  dp->r *= step_r;
+  dp->rend.r *= step_r;
   exp_redraw(ent, dp);
   return;
 }
 
 void kp_zoom_out(object * ent, drawpars * dp){
-  dp->scale /= step_zoom;
+  dp->rend.scale /= step_zoom;
   exp_redraw(ent, dp);
   return;
 }
 
 void kp_zoom_in(object * ent, drawpars * dp){
-  dp->scale *= step_zoom;
+  dp->rend.scale *= step_zoom;
   exp_redraw(ent, dp);
   return;
 }
@@ -189,7 +187,7 @@ void kp_frame_inc(object * ent, drawpars * dp){
     exp_redraw(ent, dp);
   }
   if (dp->n == dp->N-1 && dp->task == AT3COORDS){
-    dp->fbw = 0;
+    dp->anim.dir = 0;
   }
   return;
 }
@@ -200,7 +198,7 @@ void kp_frame_dec(object * ent, drawpars * dp){
     exp_redraw(ent, dp);
   }
   if (dp->n == 0 && dp->task == AT3COORDS){
-    dp->fbw = 0;
+    dp->anim.dir = 0;
   }
   return;
 }
@@ -211,8 +209,8 @@ void rot_ent_pointer(object * ent, drawpars * dp, int dx, int dy, double speed){
   rot_around_perp(rotation_matrix, (double)dx, (double)dy, speed);
 
   double mx0[9];
-  veccp(9, mx0, dp->ac3rmx);
-  mx_multmx(3,3,3, dp->ac3rmx, rotation_matrix, mx0);
+  veccp(9, mx0, dp->rend.ac3rmx);
+  mx_multmx(3,3,3, dp->rend.ac3rmx, rotation_matrix, mx0);
   if(dp->task == AT3COORDS){
     object * acs = ent;
     for(int i=0; i<dp->N; i++){
@@ -223,12 +221,12 @@ void rot_ent_pointer(object * ent, drawpars * dp, int dx, int dy, double speed){
 }
 
 static void rot_ent(object * ent, drawpars * dp, int axis, double angle){
-  if(dp->modkey){
+  if(dp->ui.modkey){
     angle *= step_mod;
   }
 
   double m[9];
-  rotmx0_update(dp->ac3rmx, m, angle, axis);
+  rotmx0_update(dp->rend.ac3rmx, m, angle, axis);
 
   if(dp->task == AT3COORDS){
     object * acs = ent;
@@ -277,11 +275,11 @@ void kp_rotz_r(object * ent, drawpars * dp){
 
 static void mol2cell(double r0[3], drawpars * dp){
   double mat[9], r[3];
-  veccp(9, mat, dp->ac3rmx);
+  veccp(9, mat, dp->rend.ac3rmx);
   r3cp(r, r0);
   mx_inv (3, 1, r, mat, 1e-15);
   double rcell[3];
-  r3mx(rcell, r, dp->rot_to_cell_basis);
+  r3mx(rcell, r, dp->cell.rot_to_cell_basis);
   for(int i=0; i<3; i++){
     if(rcell[i]<-0.5){
       rcell[i] += 1.0;
@@ -290,8 +288,8 @@ static void mol2cell(double r0[3], drawpars * dp){
       rcell[i] -= 1.0;
     }
   }
-  r3mx(r, rcell, dp->rot_to_lab_basis);
-  r3mx(r0, r, dp->ac3rmx);
+  r3mx(r, rcell, dp->cell.rot_to_lab_basis);
+  r3mx(r0, r, dp->rend.ac3rmx);
   return;
 }
 
@@ -302,7 +300,7 @@ static void move_pbc(object * acs, drawpars * dp, int dir, double d){
       r[dir] += d;
       mol2cell(r, dp);
     }
-    if(dp->b>0){
+    if(dp->rend.bonds>0){
       acs->m[i]->bond_flag = 0;
       acs->m[i]->bond_rl *= rl_move_pbc_scale;
     }
@@ -311,14 +309,14 @@ static void move_pbc(object * acs, drawpars * dp, int dir, double d){
 }
 
 static void move_ent(object * ent, drawpars * dp, int dir, double step){
-  if(dp->modkey){
+  if(dp->ui.modkey){
     step *= step_mod;
   }
-  if(dp->vert == 1){
+  if(dp->cell.vert == 1){
     move_pbc(ent, dp, dir, step);
   }
   else {
-    dp->xy0[dir] += step;
+    dp->rend.xy0[dir] += step;
   }
   return;
 }
@@ -348,51 +346,49 @@ void kp_move_d(object * ent, drawpars * dp){
 }
 
 void kp_exit(object * ent, drawpars * dp){
-  run_commands(NULL, dp->on_exit, dp, ent);
+  run_commands(NULL, dp->ui.on_exit, dp, ent);
   obj_free(ent);
-  if(dp->f){
-    fclose(dp->f);
-  }
-  dp->closed = 1;
   close_x();
+  CLOSE0(dp->read.f);
+  dp->ui.closed = 1;
 }
 
 void kp_fw_toggle(object * ent __attribute__ ((unused)), drawpars * dp){
-  dp->fbw = (dp->fbw == 1) ? 0 : 1;
+  dp->anim.dir = (dp->anim.dir == 1) ? 0 : 1;
   return;
 }
 
 void kp_bw_toggle(object * ent __attribute__ ((unused)), drawpars * dp){
   if (dp->task == AT3COORDS){
-    dp->fbw = (dp->fbw == -1) ? 0 : -1;
+    dp->anim.dir = (dp->anim.dir == -1) ? 0 : -1;
   }
   return;
 }
 
 void kp_l_toggle(object * ent, drawpars * dp){
-  if(dp->b>0){
-    dp->b = 1+!(dp->b-1);
+  if(dp->rend.bonds>0){
+    dp->rend.bonds = 1+!(dp->rend.bonds-1);
     exp_redraw(ent, dp);
   }
   return;
 }
 
 void kp_b_toggle(object * ent, drawpars * dp){
-  if(dp->b>-1){
-    dp->b = !dp->b;
+  if(dp->rend.bonds>-1){
+    dp->rend.bonds = !dp->rend.bonds;
   }
   exp_redraw(ent, dp);
   return;
 }
 
 void kp_n_toggle(object * ent, drawpars * dp){
-  dp->num = (dp->num ==  1) ? 0 :  1;
+  dp->rend.num = (dp->rend.num ==  1) ? 0 :  1;
   exp_redraw(ent, dp);
   return;
 }
 
 void kp_t_toggle(object * ent, drawpars * dp){
-  dp->num = (dp->num == -1) ? 0 : -1;
+  dp->rend.num = (dp->rend.num == -1) ? 0 : -1;
   exp_redraw(ent, dp);
   return;
 }
@@ -429,8 +425,8 @@ void exp_redraw(object * ent, drawpars * dp){
 
 void time_gone(object * ent, drawpars * dp){
   if(dp->task == VIBRO){
-    if(dp->t >= TMAX){
-      dp->t = dp->t-TMAX;
+    if(dp->anim.t >= TMAX){
+      dp->anim.t = dp->anim.t-TMAX;
     }
     redraw_vibro(ent, dp);
   }
@@ -440,7 +436,7 @@ void time_gone(object * ent, drawpars * dp){
 static void savevib(drawpars * dp, int c){
   char s[STRLEN];
   int  l = (int)(log10( dp->N + 0.5 )) + 1;
-  snprintf(s, sizeof(s), "%s_%0*d_%02d.xpm", dp->fname, l, dp->n+1, c);
+  snprintf(s, sizeof(s), "%s_%0*d_%02d.xpm", dp->read.fname, l, dp->n+1, c);
   if (savepic(s) != XpmSuccess){
     PRINT_ERR("cannot save '%s'\n", s);
   }
@@ -474,10 +470,10 @@ void kp_film(object * ent, drawpars * dp){
   }
   else{
     int c = 0;
-    dp->t = 0;
+    dp->anim.t = 0;
     do{
       savevib(dp, c);
-      dp->t++;
+      dp->anim.t++;
       time_gone(ent, dp);
     } while(++c<TMAX);
   }
@@ -488,7 +484,7 @@ void kp_pg(object * ent, drawpars * dp){
   if(dp->task == AT3COORDS){
     atcoord * ac = ent->m[dp->n];
     if(!ac->sym[0]){
-      pg(ac, dp->symtol);
+      pg(ac, dp->anal.symtol);
       redraw_ac3(ent, dp);
     }
   }
@@ -496,8 +492,8 @@ void kp_pg(object * ent, drawpars * dp){
 }
 
 void kp_jump(object * ent, drawpars * dp){
-  if(!dp->input){
-    dp->input = 1;
+  if(!dp->ui.input){
+    dp->ui.input = 1;
     exp_redraw(ent, dp);
   }
   return;
diff --git a/src/v/headless.c b/src/v/headless.c
index 8ee8d96..c934486 100644
--- a/src/v/headless.c
+++ b/src/v/headless.c
@@ -7,7 +7,7 @@ void run_commands(FILE * f, char * command, drawpars * dp, object * ent){
 
   while(1){
 
-    if(command[0]){
+    if(command && command[0]){
       c = *(com++);
     }
     else if(f){
@@ -30,7 +30,7 @@ void run_commands(FILE * f, char * command, drawpars * dp, object * ent){
       case('.'):
         {
           atcoord * ac = ent->m[dp->n];
-          pg(ac, dp->symtol);
+          pg(ac, dp->anal.symtol);
           PRINTOUT(stdout, "%s\n", ac->sym);
         }; break;
 
@@ -49,13 +49,11 @@ void run_commands(FILE * f, char * command, drawpars * dp, object * ent){
 
 int headless(drawpars * dp, object * ent){
   atcoord * ac = ent->m[dp->n];
-  if(dp->b>0 && !ac->bond_flag){
-    bonds_fill(dp->rl, dp->bmax, ac);
+  if(dp->rend.bonds>0 && !ac->bond_flag){
+    bonds_fill(dp->bond, ac);
   }
-  run_commands(stdin, dp->com, dp, ent);
+  run_commands(stdin, dp->ui.com, dp, ent);
   obj_free(ent);
-  if(dp->f){
-    fclose(dp->f);
-  }
+  CLOSE0(dp->read.f);
   return 0;
 }
diff --git a/src/v/load.c b/src/v/load.c
index c751ec0..3fb4096 100644
--- a/src/v/load.c
+++ b/src/v/load.c
@@ -13,12 +13,12 @@ static inline void fill_nf(object * acs, int n0){
   return;
 }
 
-void acs_readmore(FILE * f, int b, int center, int inertia, int bohr, object * acs, const char * fname){
+void acs_readmore(readpars read, int b, geompars geom, object * acs){
 
   // needed to reset nf
   int n0 = acs->n;
   // if continue reading from a previously opened file, find the first molecule from it
-  if(ftell(f) && acs->n){
+  if(ftell(read.f) && acs->n){
     for(int i=1; i<=acs->n; i++){
       int n1 = acs->n-i;
       if(acs->m[n1]->nf[0]==0){
@@ -30,7 +30,7 @@ void acs_readmore(FILE * f, int b, int center, int inertia, int bohr, object * a
 
   atcoord * m;
   format_t format = UNKNOWN_FORMAT;
-  while((m = ac3_read(f, b, center, inertia, bohr, fname, &format))!=NULL){
+  while((m = ac3_read(read, b, geom, &format))!=NULL){
     if(acs->n==acs->Nmem){
       int N = acs->Nmem ? acs->Nmem*2 : N_MIN;
       atcoord ** ms = realloc(acs->m, N*sizeof(atcoord *));
@@ -83,7 +83,7 @@ static FILE * acs_read_newfile(object * acs, char * fname, drawpars * dp){
       return NULL;
     }
   }
-  acs_readmore(f, dp->b, dp->center, dp->inertia, dp->bohr, acs, fname);
+  acs_readmore((readpars){f, fname}, dp->rend.bonds, dp->geom, acs);
   return f;
 }
 
@@ -100,7 +100,7 @@ static object * ent_read(char * fname, drawpars * dp){
     free(acs);
     return NULL;
   }
-  dp->fname = fname;
+  dp->read.fname = fname;
 
   if(dp->task==UNKNOWN || dp->task==VIBRO){
     object * vib = mode_read_try(f, acs->m[acs->n-1]);
@@ -108,7 +108,7 @@ static object * ent_read(char * fname, drawpars * dp){
       acs->n--;
       obj_free(acs);
       fclose(f);
-      dp->scale = ac3_scale(vib->m[0]);
+      dp->rend.scale = ac3_scale(vib->m[0]);
       dp->N = vib->vib->n;
       dp->task = VIBRO;
       return vib;
@@ -121,14 +121,16 @@ static object * ent_read(char * fname, drawpars * dp){
   }
 
   dp->task = AT3COORDS;
-  dp->f = f;
+  dp->read.f = f;
   return acs;
 }
 
-object * read_files(drawpars * dp){
+object * read_files(allpars * ap){
+  drawpars * dp = &ap->dp;
+  initpars * ip = &ap->ip;
 
-  int fn = dp->input_files_n;
-  char ** flist = dp->input_files;
+  int fn = ip->input_files_n;
+  char ** flist = ip->input_files;
   object * ent = NULL;
   int i=0;
 
@@ -151,27 +153,29 @@ object * read_files(drawpars * dp){
         PRINT_WARN("cannot find molecules in file '%s'\n", flist[i]);
       }
       else{
-        fclose(dp->f);
-        dp->f = f;
-        dp->fname = flist[i];
+        fclose(dp->read.f);
+        dp->read.f = f;
+        dp->read.fname = flist[i];
         n0 = acs->n;
       }
     }
-    dp->scale = acs_scale(acs);
+    dp->rend.scale = acs_scale(acs);
     newmol_prep(acs, dp);
-    intcoord_check(INT_MAX, dp->z);
+    intcoord_check(INT_MAX, dp->anal.intcoord);
   }
   else{
-    dp->z[0] = 0;
+    dp->anal.intcoord[0] = 0;
   }
 
   return ent;
 }
 
-object * acs_from_var(int n, mol * m, drawpars * dp){
+object * acs_from_var(int n, mol * m, allpars * ap){
+  drawpars * dp = &ap->dp;
+  initpars * ip = &ap->ip;
 
-  for(int i=0; i<dp->input_files_n; i++){
-    PRINT_WARN("ignoring file '%s'\n", dp->input_files[i]);
+  for(int i=0; i<ip->input_files_n; i++){
+    PRINT_WARN("ignoring file '%s'\n", ip->input_files[i]);
   }
   if(dp->task==VIBRO){
     PRINT_WARN("cannot read vibrations from input variable\n");
@@ -184,18 +188,18 @@ object * acs_from_var(int n, mol * m, drawpars * dp){
   acs->vib = NULL;
 
   for(int i=0; i<n; i++){
-    acs->m[i] = atcoord_fill(m+i, dp->b, dp->center, dp->inertia, dp->bohr);
+    acs->m[i] = atcoord_fill(m+i, dp->rend.bonds, dp->geom);
   }
 
   fill_nf(acs, 0);
-  dp->scale = acs_scale(acs);
+  dp->rend.scale = acs_scale(acs);
   newmol_prep(acs, dp);
 
   int natmax = 0;
   for(int i=0; i<n; i++){
     natmax = MAX(natmax, m[i].n);
   }
-  intcoord_check(natmax, dp->z);
+  intcoord_check(natmax, dp->anal.intcoord);
 
   return acs;
 }
diff --git a/src/v/loop.c b/src/v/loop.c
index 68361d0..131b300 100644
--- a/src/v/loop.c
+++ b/src/v/loop.c
@@ -46,31 +46,31 @@ void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
     else if(event->type == ConfigureNotify){
       W = event->xconfigure.width;
       H = event->xconfigure.height;
-      dp->xy0[0] = dp->xy0[1] = 0.0;
+      dp->rend.xy0[0] = dp->rend.xy0[1] = 0.0;
       exp_redraw(ent, dp);
     }
     else if(event->type == KeyPress) {
-      if(dp->input){
-        int stop_input = process_x_input(dp, event);
+      if(dp->ui.input){ //////////////////////////////////// TODO move to function
+        int stop_input = process_x_input(dp->ui.input_text, event);
         if(stop_input==1){
-          switch(dp->input){
+          switch(dp->ui.input){
             case(1):
               {
-                int frame = atoi(dp->input_text);
+                int frame = atoi(dp->ui.input_text);
                 frame = MAX(1, MIN(frame, dp->N));
                 dp->n = frame-1;
               }; break;
           }
         }
         if(stop_input){
-          memset(dp->input_text, 0, STRLEN);
-          dp->input=0;
+          memset(dp->ui.input_text, 0, STRLEN);
+          dp->ui.input=0;
         }
         exp_redraw(ent, dp);
       }
       else{
         if(kp[event->xkey.keycode]){
-          dp->modkey = event->xkey.state & (ShiftMask | ControlMask);
+          dp->ui.modkey = event->xkey.state & (ShiftMask | ControlMask);
           kp[event->xkey.keycode](ent, dp);
         }
       }
@@ -108,23 +108,23 @@ void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
       }
     }
 
-    if(dp->closed){
+    if(dp->ui.closed){
       return;
     }
 
-    if(dp->fbw){
+    if(dp->anim.dir){
       if(dp->task == AT3COORDS){
-        if(dp->fbw > 0){
+        if(dp->anim.dir > 0){
           kp_frame_inc(ent, dp);
         }
         else{
           kp_frame_dec(ent, dp);
         }
-        usleep(dp->dt);
+        usleep(dp->anim.dt);
       }
 
       else if(dp->task == VIBRO){
-        /* We draw 5 times for each dp->t,
+        /* We draw 5 times for each dp->anim.t,
          * because dt is too small to look good
          * and 5*dt is too big to behave well (keyboard control).
          * Also we cannot draw only when tr==4,
@@ -133,9 +133,9 @@ void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
          */
         if(++tr == VIBRO_SUBSTEPS){
           tr = 0;
-          dp->t++;
+          dp->anim.t++;
         }
-        usleep(dp->dt);
+        usleep(dp->anim.dt);
         time_gone(ent, dp);
       }
     }
diff --git a/src/v/pars.h b/src/v/pars.h
new file mode 100644
index 0000000..a347ec1
--- /dev/null
+++ b/src/v/pars.h
@@ -0,0 +1,95 @@
+typedef enum {
+  UNKNOWN,
+  AT3COORDS,
+  VIBRO,
+} task_t;
+
+typedef enum {
+  V_COLORS,
+  CPK_COLORS,
+} colorscheme_t;
+
+typedef struct {
+  int               gui;   // if gui is enabled
+  char       * fontname;   // font
+  int     input_files_n;   // number of input files
+  char   ** input_files;   // input files
+  colorscheme_t  colors;   // colorscheme (v or cpk)
+} initpars;
+
+typedef struct {
+  FILE       * f;       // open file for kp_readmore()
+  const char * fname;   // file name
+} readpars;
+
+typedef struct {
+  int center;   // 0: nothing; 1: center each molecule upon reading; 2: center wrt center of mass
+  int inertia;  // 0: nothing; 1: rotate each molecule upon reading wrt axis of inertia
+  int bohr;     // 0: Å        1: Bohr
+} geompars;
+
+
+typedef struct {
+  int    closed;        // 1: time to go
+  char * com;           // command string for gui:0
+  char * on_exit;       // command string to run on exit
+  int input;            // 0=no input regime, 1=jump, ...
+  char input_text[STRLEN];
+  int    modkey;        // whether ctrl or shift are pressed
+} uipars;
+
+typedef struct {
+  double xy0[2];        // translation vector
+  double ac3rmx[9];     // rotational matrix
+  double scale;         // zoom
+  double r;             // atom size scale factor
+  int    num;           // 0: do not show; 1: show numbers;  -1: show atom types
+  int    bonds;         // 0: do not show; 1: show bonds;     2: show bond+lengths; -1: never show
+} rendpars;
+
+typedef struct {
+  double rl;            // bond length scale factor
+  double bmax;          // max. bond length to show
+} bondpars;
+
+typedef struct {
+  double vertices[3*8];           // parameters of cell/shell
+  double rot_to_lab_basis[3*3];   // "rotation" matrix for PBC
+  double rot_to_cell_basis[3*3];  // "rotation" matrix for PBC
+  int    vert;          // 0: nothing;     1: show cell;      2: show shell
+} cellpars;
+
+typedef struct {
+  int    t;             // counter for mode animation
+  int    dir;           // 0: nothing;     1: play forwards; -1: play backwards
+  unsigned int dt;      // animation timeout
+} animpars;
+
+typedef struct {
+  double symtol;        // tolerance for symmetry determination
+  int    intcoord[5];   // internal coordinate to show
+} analpars;
+
+typedef struct {
+
+  task_t task;          // data type
+
+  int    N;             // number of structures / modes
+  int    n;             // current structure / mode
+
+  readpars  read;
+  geompars  geom;
+  uipars    ui;
+  rendpars  rend;
+  bondpars  bond;
+  cellpars  cell;
+  animpars  anim;
+  analpars  anal;
+
+} drawpars;
+
+typedef struct {
+  initpars  ip;
+  drawpars  dp;
+} allpars;
+
diff --git a/src/v/tools.c b/src/v/tools.c
index fceafb0..ae5897e 100644
--- a/src/v/tools.c
+++ b/src/v/tools.c
@@ -18,7 +18,7 @@ void newmol_prep(object * acs, drawpars * dp){
     atcoord * ac = acs->m[j];
     for(int i=0; i<ac->n; i++){
       double v[3];
-      r3mx(v, ac->r+3*i, dp->ac3rmx);
+      r3mx(v, ac->r+3*i, dp->rend.ac3rmx);
       r3cp(ac->r+3*i, v);
     }
   }
@@ -30,9 +30,9 @@ void ac3_text(atcoord * ac, drawpars * dp){
   char text[STRLEN];
   int tp = snprintf(text, sizeof(text),
     "%*d / %d   r = %.1lf   rl = %.1lf",
-    1+(int)(log10(dp->N)), dp->n+1, dp->N, dp->r, dp->rl);
-  if( tp<sizeof(text)-1 && dp->z[0] ){
-    tp += snprintf(text+tp, sizeof(text)-tp, "  |  %d,%d,%d,%d,%d: %lf", dp->z[0], dp->z[1], dp->z[2], dp->z[3], dp->z[4], intcoord_calc(1, ac->n, dp->z, ac->r));
+    1+(int)(log10(dp->N)), dp->n+1, dp->N, dp->rend.r, dp->bond.rl);
+  if( tp<sizeof(text)-1 && dp->anal.intcoord[0] ){
+    tp += snprintf(text+tp, sizeof(text)-tp, "  |  %d,%d,%d,%d,%d: %lf", dp->anal.intcoord[0], dp->anal.intcoord[1], dp->anal.intcoord[2], dp->anal.intcoord[3], dp->anal.intcoord[4], intcoord_calc(1, ac->n, dp->anal.intcoord, ac->r));
   }
   if( tp<sizeof(text)-1 && ac->sym[0] ){
     tp += snprintf(text+tp, sizeof(text)-tp, "  |  PG: %s", ac->sym);
@@ -46,9 +46,9 @@ void ac3_text(atcoord * ac, drawpars * dp){
     textincorner(text, text2);
   }
 
-  if(dp->input==1){
+  if(dp->ui.input==1){
     char text3[STRLEN];
-    snprintf(text3, sizeof(text3), "JUMP TO >>> %s", dp->input_text);
+    snprintf(text3, sizeof(text3), "JUMP TO >>> %s", dp->ui.input_text);
     textincorner2(text3);
   }
 
@@ -62,11 +62,11 @@ void vibro_text(vibr_t * ms, drawpars * dp){
   char i = fq > 0.0 ? ' ' : 'i';
   snprintf(text, sizeof(text),
            "%*d / %d   %.1lf%c   r = %.1lf   rl = %.1lf",
-           1+(int)(log10(ms->n)), dp->n+1, ms->n, fabs(fq), i, dp->r, dp->rl);
-  textincorner(text, dp->fname);
-  if(dp->input==1){
+           1+(int)(log10(ms->n)), dp->n+1, ms->n, fabs(fq), i, dp->rend.r, dp->bond.rl);
+  textincorner(text, dp->read.fname);
+  if(dp->ui.input==1){
     char text3[STRLEN];
-    snprintf(text3, sizeof(text3), "JUMP TO >>> %s", dp->input_text);
+    snprintf(text3, sizeof(text3), "JUMP TO >>> %s", dp->ui.input_text);
     textincorner2(text3);
   }
   return;
diff --git a/src/v/v.h b/src/v/v.h
index ee362d1..7755e8f 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -8,13 +8,9 @@
 #define STRLEN 256
 #define BIGSTRLEN 4096
 
-typedef void (* ptf )();
+#include "pars.h"
 
-typedef enum {
-  UNKNOWN,
-  AT3COORDS,
-  VIBRO,
-} task_t;
+typedef void (* ptf )();
 
 typedef enum {
   UNKNOWN_FORMAT,
@@ -23,11 +19,6 @@ typedef enum {
   OUT,
 } format_t;
 
-typedef enum {
-  V_COLORS,
-  CPK_COLORS,
-} colorscheme_t;
-
 typedef struct {
   int      n;            // number of atoms
   int      bond_flag;    // whether bonds are up-to-date. 0: no, 1: yes, -1: disabled
@@ -54,62 +45,11 @@ typedef struct {
   vibr_t * vib;
 } object;
 
-typedef struct {
-
-  task_t task;          // data type
-  unsigned int dt;      // animation timeout
-  char fontname[STRLEN];// font
-  int gui;              //
-
-  int input;            // 0=no input regime, 1=jump, ...
-  char input_text[STRLEN];
-
-  double xy0[2];        // translation vector
-  double ac3rmx[9];     // rotational matrix
-
-  double scale;         // zoom
-  double r;             // atom size scale factor
-  double rl;            // bond length scale factor
-
-  FILE * f;             // opened file for kp_readmore()
-  const char * fname;   // file name
-  double vertices[3*8]; // parameters of cell/shell
-  double rot_to_lab_basis[3*3];   // "rotation" matrix for PBC
-  double rot_to_cell_basis[3*3];  // "rotation" matrix for PBC
-  double symtol;        // tolerance for symmetry determination
-  double bmax;          // max. bond length to show
-  int    z[5];          // internal coordinate to show
-  int    modkey;        // whether ctrl of shift are pressed
-
-  int    N;             // number of structures / modes
-  int    n;             // current structure / mode
-  int    t;             // counter for mode animation
-
-  int    b;             // 0: do not show; 1: show bonds;     2: show bond+lengths; -1: never show
-  int    fbw;           // 0: nothing;     1: play forwards; -1: play backwards
-  int    num;           // 0: do not show; 1: show numbers;  -1: show atom types
-  int    vert;          // 0: nothing;     1: show cell;      2: show shell
-
-  int    center;        // 0: nothing;     1: center each molecule upon reading ; 2: center wrt center of mass
-  int    inertia;       // 0: nothing;     1: rotate each molecule upon reading wrt axis of inertia
-  int    bohr;          // 0: Å            1: Bohr
-                        //
-  int    closed;        // 1: time to go
-  char   com[STRLEN];   // command string for gui:0
-  char on_exit[STRLEN]; // command string to run on exit
-
-  int  input_files_n;   // number of input files
-  char ** input_files;  // input files
-                        //
-  colorscheme_t colors; // colorscheme (v or cpk)
-
-} drawpars;
-
 
 // load.c
-object * acs_from_var(int n, mol * m, drawpars * dp);
-void acs_readmore  (FILE * f, int b, int center, int inertia, int bohr, object * acs, const char * fname);
-object * read_files(drawpars * dp);
+object * acs_from_var(int n, mol * m, allpars * ap);
+void acs_readmore  (readpars read, int b, geompars geom, object * acs);
+object * read_files(allpars * ap);
 // scale.c
 double ac3_scale(atcoord * ac);
 double acs_scale(object * acs);
@@ -117,8 +57,8 @@ double acs_scale(object * acs);
 vibr_t * mode_read(FILE * f, int na);
 // ac3_read*.c
 int read_cart_atom(FILE * f, int n, mol * m);
-atcoord * atcoord_fill(mol * m, int b, int center, int inertia, int bohr);
-atcoord * ac3_read(FILE * f, int b, int center, int inertia, int bohr, const char * fname, format_t * format);
+atcoord * atcoord_fill(mol * m, int b, geompars geom);
+atcoord * ac3_read(readpars read, int b, geompars geom, format_t * format);
 mol * ac3_read_in (FILE * f);
 mol * ac3_read_out(FILE * f);
 mol * ac3_read_xyz(FILE * f);
@@ -126,19 +66,19 @@ mol * ac3_read_xyz(FILE * f);
 // man.c
 void printman(FILE * f, char * exename);
 // cli.c
-drawpars cli_parse(int argc, char ** argv);
+allpars cli_parse(int argc, char ** argv);
 
 // loop.c
 void main_loop(object * ent, drawpars * dp, ptf kp[NKP]);
 
 // ac3_draw.c
-void ac3_draw      (atcoord * ac, double r0, double scale, double xy0[2], int b, int num);
+void ac3_draw      (atcoord * ac, rendpars rend);
 // ac3_print.c
-void ac3_print    (atcoord * ac, double xy0[2], int b);
-void ac3_print_xyz(atcoord * ac, double xy0[2]);
-void ac3_print2fig(atcoord * ac, double xy0[2], int b, double * v);
+void ac3_print    (atcoord * ac, rendpars rend);
+void ac3_print_xyz(atcoord * ac, rendpars rend);
+void ac3_print2fig(atcoord * ac, rendpars rend, double * v);
 // bonds.c
-void bonds_fill(double rl, double bmax, atcoord * ac);
+void bonds_fill(bondpars bond, atcoord * ac);
 
 // get_atpar.c
 double getradius(int q);
@@ -157,7 +97,7 @@ void drawvertices (double * v, double scale, double xy0[2]);
 void drawshell    (double rmin, double rmax, double scale, double * xy0);
 int  savepic      (char * s);
 // xinput.c
-int process_x_input(drawpars * dp, void * event);
+int process_x_input(char input_text[STRLEN], void * event);
 
 // tools.c
 void obj_free(object * ent);
@@ -175,5 +115,5 @@ int main (int argc, char * argv[]);
 
 // api.c
 void PRINTOUT(FILE * f, char * format, ...);
-object * READ_FILES(drawpars * dp);
+object * READ_FILES(allpars * ap);
 int SHOULD_PRINT_MAN(int argc);
diff --git a/src/v/x.c b/src/v/x.c
index 6448a2f..779349e 100644
--- a/src/v/x.c
+++ b/src/v/x.c
@@ -247,7 +247,9 @@ static void autosize_font(char * fontname){
 }
 
 void init_font(char * fontname){
-  if(!fontname[0]){
+  if(!fontname){
+    styp s;
+    fontname = s;
     autosize_font(fontname);
   }
   fontInfo = XLoadQueryFont(dis, fontname);
diff --git a/src/v/xinput.c b/src/v/xinput.c
index d21c496..f676fac 100644
--- a/src/v/xinput.c
+++ b/src/v/xinput.c
@@ -3,27 +3,30 @@
 
 extern Display * dis;
 
-int process_x_input(drawpars * dp, void * event_){
-  XEvent * event = event_;
+// TODO/////////////////////////////////////////////////////////
+int process_x_input(char input_text[STRLEN], void * event_){
+  XEvent * event = event_;  // TODO FIXME move x declarations to x.h
   int keysyms_per_keycode_return;
   KeySym * keysym = XGetKeyboardMapping(dis, event->xkey.keycode, 1, &keysyms_per_keycode_return);
-  int input_length = strlen(dp->input_text);
+  int input_length = strlen(input_text);
   if(!((keysym[0]>='0' && keysym[0]<='9')||(keysym[0]>='a' && keysym[0]<='z'))){
     if(keysym[0]==XK_Escape){
+      XFree(keysym);
       return 2; // only stop input & clean
     }
     else if(keysym[0]==XK_Return){
+      XFree(keysym);
       return 1; // use the input
     }
     else if(keysym[0]==XK_BackSpace){
       if(input_length>0){
-        dp->input_text[input_length-1] = 0;
+        input_text[input_length-1] = 0;
       }
     }
   }
   else{
     if(input_length<STRLEN-1){
-      dp->input_text[input_length] = keysym[0];
+      input_text[input_length] = keysym[0];
     }
   }
   XFree(keysym);

From abd40cf31df67e6368974b72fa6ef11608bc0722 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sat, 14 Mar 2026 21:11:14 +0100
Subject: [PATCH 13/18] Refactor drawing edges

---
 obj/v/x.d         |  2 +-
 src/v/ac3_print.c | 21 +++++++++-----------
 src/v/cli.c       | 15 +++++++--------
 src/v/x.c         | 49 ++++++++++++++++++++++++++---------------------
 4 files changed, 44 insertions(+), 43 deletions(-)

diff --git a/obj/v/x.d b/obj/v/x.d
index c409187..2f1e1a0 100644
--- a/obj/v/x.d
+++ b/obj/v/x.d
@@ -1,2 +1,2 @@
 obj/v/x.o obj-pic/v/x.o: src/v/x.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/v/pars.h src/v/x.h
+ src/mol/common.h src/v/pars.h src/v/x.h src/math/vec2.h
diff --git a/src/v/ac3_print.c b/src/v/ac3_print.c
index 8f6986e..f0c5ac5 100644
--- a/src/v/ac3_print.c
+++ b/src/v/ac3_print.c
@@ -77,18 +77,15 @@ void ac3_print2fig(atcoord * ac, rendpars rend, double * v){
 
   if(v){
 #define LINE(I,J)   PRINTOUT(stdout, "bond %3d %3d % 3d\n", (J)+n+1, (I)+n+1, -1)
-    LINE(0,1);
-    LINE(0,2);
-    LINE(0,3);
-    LINE(1,4);
-    LINE(1,5);
-    LINE(2,4);
-    LINE(2,6);
-    LINE(3,5);
-    LINE(3,6);
-    LINE(4,7);
-    LINE(5,7);
-    LINE(6,7);
+    for(int i=0; i<8; i+=2){
+      LINE(i,i+1); // || z-axis
+    }
+    for(int j=0; j<2; j++){
+      for(int i=0; i<2; i++){
+        LINE(i*4+j, i*4+2+j);  // || y-axis
+        LINE(i*2+j, i*2+4+j);  // || x-axis
+      }
+    }
 #undef LINE
   }
 
diff --git a/src/v/cli.c b/src/v/cli.c
index 4673a66..f9d6794 100644
--- a/src/v/cli.c
+++ b/src/v/cli.c
@@ -72,14 +72,13 @@ static int sscan_cell(const char * arg, cellpars * cp){
     r3cp(c, cell+6);
   }
 
-  r3sums3(cp->vertices+ 0, a, -0.5, b, -0.5, c, -0.5);
-  r3sums3(cp->vertices+ 3, a, +0.5, b, -0.5, c, -0.5);
-  r3sums3(cp->vertices+ 6, a, -0.5, b, +0.5, c, -0.5);
-  r3sums3(cp->vertices+ 9, a, -0.5, b, -0.5, c, +0.5);
-  r3sums3(cp->vertices+12, a, +0.5, b, +0.5, c, -0.5);
-  r3sums3(cp->vertices+15, a, +0.5, b, -0.5, c, +0.5);
-  r3sums3(cp->vertices+18, a, -0.5, b, +0.5, c, +0.5);
-  r3sums3(cp->vertices+21, a, +0.5, b, +0.5, c, +0.5);
+  for(int i=0; i<2; i++){
+    for(int j=0; j<2; j++){
+      for(int k=0; k<2; k++){
+        r3sums3(cp->vertices + (i*4+j*2+k)*3, a, i-0.5, b, j-0.5, c, k-0.5);
+      }
+    }
+  }
 
   double rot_to_lab_basis[9] = {a[0], b[0], c[0],
                                 a[1], b[1], c[1],
diff --git a/src/v/x.c b/src/v/x.c
index 779349e..f619102 100644
--- a/src/v/x.c
+++ b/src/v/x.c
@@ -1,5 +1,6 @@
 #include "v.h"
 #include "x.h"
+#include "vec2.h"
 
 extern Display * dis;
 extern int       screen;
@@ -279,40 +280,44 @@ void textincorner2(const char * const text1){
 
 void setcaption(const char * const capt){
   XStoreName(dis, win, capt);
+  return;
+}
+
+void draw_edge(double vi[3], double vj[3], double scale, double xy0[2]){
+  int iw = (vi[2]>0.0 || vj[2]>0.0) ? 0 : 1;
+  double pi[2], pj[2];
+  r2sum(pi, xy0, vi);
+  r2sum(pj, xy0, vj);
+  XDrawLine(dis, win, gc_dot[iw],
+      W/2+scale*pi[0], H/2-scale*pi[1],
+      W/2+scale*pj[0], H/2-scale*pj[1]);
+  return;
 }
 
 void drawvertices(double * v, double scale, double xy0[2]){
   double d = MIN(H, W)*scale;
-  int iw;
-#define LINE(I,J) \
-  iw=( v[(I)*3+2]>0.0 || v[(J)*3+2]>0.0) ? 0 : 1; \
-  XDrawLine(dis, win, gc_dot[iw],\
-      W/2+d*(xy0[0]+v[(I)*3]), H/2-d*(xy0[1]+v[(I)*3+1]),\
-      W/2+d*(xy0[0]+v[(J)*3]), H/2-d*(xy0[1]+v[(J)*3+1]));
-  LINE(0,1);
-  LINE(0,2);
-  LINE(0,3);
-  LINE(1,4);
-  LINE(1,5);
-  LINE(2,4);
-  LINE(2,6);
-  LINE(3,5);
-  LINE(3,6);
-  LINE(4,7);
-  LINE(5,7);
-  LINE(6,7);
+#define LINE(i,j) draw_edge(v+(i)*3, v+(j)*3, d, xy0)
+  for(int i=0; i<8; i+=2){
+    LINE(i,i+1); // || z-axis
+  }
+  for(int j=0; j<2; j++){
+    for(int i=0; i<2; i++){
+      LINE(i*4+j, i*4+2+j);  // || y-axis
+      LINE(i*2+j, i*2+4+j);  // || x-axis
+    }
+  }
 #undef LINE
   return;
 }
 
 void drawshell(double rmin, double rmax, double scale, double xy0[2]){
   double d = MIN(H,W)*scale;
-  rmax *= d;
-  rmin *= d;
+  double r[] = {rmax*d, rmin*d};
   int x = W/2+d*xy0[0];
   int y = H/2-d*xy0[1];
-  XDrawArc(dis, win, gc_dot[0], x-rmax, y-rmax, 2*rmax, 2*rmax, 0, 360*64);
-  XDrawArc(dis, win, gc_dot[1], x-rmin, y-rmin, 2*rmin, 2*rmin, 0, 360*64);
+  for(int i=0; i<2; i++){
+    XDrawArc(dis, win, gc_dot[i], x-r[i], y-r[i], 2*r[i], 2*r[i], 0, 360*64);
+  }
   return;
 }
 

From 16ef253836bbc66c15579fd199be8b978eb48e49 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sat, 14 Mar 2026 21:28:27 +0100
Subject: [PATCH 14/18] Get rid of magic numbers (2)

---
 src/mol/common.h  | 3 +++
 src/mol/inertia.c | 4 +++-
 src/v/ac3_draw.c  | 3 ++-
 src/v/cli.c       | 6 +++---
 src/v/evr.c       | 7 +++++--
 src/v/man.c       | 2 +-
 6 files changed, 17 insertions(+), 8 deletions(-)

diff --git a/src/mol/common.h b/src/mol/common.h
index bc7da6d..f25a54e 100644
--- a/src/mol/common.h
+++ b/src/mol/common.h
@@ -6,6 +6,9 @@
 #define   BA    0.5291772
 #define   AB    1.88972616356109068947
 
+#define S_TO_MS 1e6
+#define MS_TO_S (1.0/(S_TO_MS))
+
 #define CLOSE0(F) {if(F){ fclose(F); F = NULL; }}
 #define FREE0(PTR) {if(PTR){ free(PTR); PTR = NULL; }}
 
diff --git a/src/mol/inertia.c b/src/mol/inertia.c
index 404a262..1ef7450 100644
--- a/src/mol/inertia.c
+++ b/src/mol/inertia.c
@@ -3,6 +3,8 @@
 #include "vec3.h"
 
 #define EPS 1e-10
+#define EIGEN_EPS 1e-15
+#define EIGEN_NIT 20
 
 static inline void swap_ev(double d[3], double I_b[9], int i, int j){
   double td = d[i];
@@ -68,7 +70,7 @@ void position(mol * m, double d[3], int preserve_chirality){
     I_t[mpos(1,2)] -= tm * (y*z);       //Iyz
   }
   double I_b[9]={1,0,0, 0,1,0, 0,0,1};
-  jacobi(I_t, I_b, d, 3, 1e-15, 20, NULL);
+  jacobi(I_t, I_b, d, 3, EIGEN_EPS, EIGEN_NIT, NULL);
 
   //sort ev
   if(d[0]<d[1]) swap_ev(d, I_b, 0, 1);
diff --git a/src/v/ac3_draw.c b/src/v/ac3_draw.c
index 3de6900..31eaac5 100644
--- a/src/v/ac3_draw.c
+++ b/src/v/ac3_draw.c
@@ -1,6 +1,7 @@
 #include "v.h"
 #include "x.h"
 
+#define EPS 1e-15
 #define BOND_OFFSET 0.666          // bond line starts this fraction of the atom radius away from the atom center
 #define RESOL_SCALE (128.0/768.0)  // reference resolution for atom sizes
 
@@ -99,7 +100,7 @@ void ac3_draw(atcoord * ac, rendpars rend){
         int dx = x1-x;
         int dy = y1-y;
         double r2d = dx*dx+dy*dy;
-        if(r2d < 1e-15){
+        if(r2d < EPS){
           continue;
         }
         double dd = BOND_OFFSET * r / sqrt(r2d);
diff --git a/src/v/cli.c b/src/v/cli.c
index f9d6794..21c032c 100644
--- a/src/v/cli.c
+++ b/src/v/cli.c
@@ -3,7 +3,7 @@
 #include "matrix.h"
 #include "vec3.h"
 
-#define EPS2 1e-15
+#define EPS_INV 1e-15
 
 static int lazysscanf(char * const s, const char * const template, char ** ret){
   // if the string `s` begins with the template,
@@ -85,7 +85,7 @@ static int sscan_cell(const char * arg, cellpars * cp){
                                 a[2], b[2], c[2]};
   veccp(9,     cp->rot_to_lab_basis, rot_to_lab_basis);
   mx_id(3,     cp->rot_to_cell_basis);
-  mx_inv(3, 3, cp->rot_to_cell_basis, rot_to_lab_basis, EPS2);
+  mx_inv(3, 3, cp->rot_to_cell_basis, rot_to_lab_basis, EPS_INV);
 
   cp->vert = 1;
   return 1;
@@ -151,7 +151,7 @@ static int cli_parse_arg(char * arg, allpars * ap){
   }
 
   if(tf>0.0){
-    dp->anim.dt = ceil(tf*1e6);
+    dp->anim.dt = ceil(tf*S_TO_MS);
   }
 
   if(bmax>0.0){
diff --git a/src/v/evr.c b/src/v/evr.c
index 7b97f2a..4d076c0 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -3,12 +3,15 @@
 #include "evr.h"
 #include "vec3.h"
 
+#define EPS_INV 1e-15
+
 static const double step_rot  = M_PI/90.0;
 static const double step_move = 0.2;
 static const double step_zoom = 1.1;
 static const double step_r    = 1.1;
 static const double step_mod  = 0.03125;
 static const double rl_move_pbc_scale = 0.9;
+static const double vibration_amplitude = 0.1;
 
 static void redraw_ac3(object * ent, drawpars * dp){
   atcoord * ac = ent->m[dp->n];
@@ -44,7 +47,7 @@ static void redraw_vibro(object * ent, drawpars * dp){
     bonds_fill(dp->bond, m);
   }
 
-  vecsums(m->n*3, m->r, r0, dr, sin( dp->anim.t * 2.0*M_PI/TMAX ) * 0.1*sqrt(m->n) );
+  vecsums(m->n*3, m->r, r0, dr, sin( dp->anim.t * 2.0*M_PI/TMAX ) * vibration_amplitude*sqrt(m->n) );
   for(int j=0; j<m->n; j++){
     double v[3];
     r3mx(v, m->r+3*j, dp->rend.ac3rmx);
@@ -277,7 +280,7 @@ static void mol2cell(double r0[3], drawpars * dp){
   double mat[9], r[3];
   veccp(9, mat, dp->rend.ac3rmx);
   r3cp(r, r0);
-  mx_inv (3, 1, r, mat, 1e-15);
+  mx_inv (3, 1, r, mat, EPS_INV);
   double rcell[3];
   r3mx(rcell, r, dp->cell.rot_to_cell_basis);
   for(int i=0; i<3; i++){
diff --git a/src/v/man.c b/src/v/man.c
index dd2ead7..fec45eb 100644
--- a/src/v/man.c
+++ b/src/v/man.c
@@ -71,7 +71,7 @@ void printman(FILE * f, char * exename){
   \n\
   q / esc                  quit                  \n\
   \n\
-", exename, DEFAULT_TIMEOUT*1e-6, DEFAULT_SYMTOL);
+", exename, DEFAULT_TIMEOUT*MS_TO_S, DEFAULT_SYMTOL);
   return;
 }
 

From c8f99d2a999b31d91eedb7a3ae3b0132f3da241d Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sat, 14 Mar 2026 22:09:25 +0100
Subject: [PATCH 15/18] Refactor main loop

---
 src/v/loop.c   | 136 ++++++++++++++++++++++++++++---------------------
 src/v/v.h      |   4 +-
 src/v/xinput.c |   8 ++-
 3 files changed, 82 insertions(+), 66 deletions(-)

diff --git a/src/v/loop.c b/src/v/loop.c
index 131b300..1dd4971 100644
--- a/src/v/loop.c
+++ b/src/v/loop.c
@@ -8,15 +8,73 @@ extern int W,H;
 extern Display * dis;
 extern Window    win;
 
+typedef struct {
+  int click;
+  int x0;
+  int y0;
+} mouse_state_t;
+
+static void process_mouse(XMotionEvent * event, object * ent, drawpars * dp, mouse_state_t * mouse){
+  if(mouse->click){
+    int x = event->x;
+    int y = event->y;
+    rot_ent_pointer(ent, dp, x-mouse->x0, y-mouse->y0, POINTER_SPEED/MIN(W,H));
+    exp_redraw(ent, dp);
+    mouse->x0 = x;
+    mouse->y0 = y;
+  }
+  return;
+}
+
+static void process_input(XKeyEvent * event, drawpars * dp){
+  int stop_input = process_x_input(dp->ui.input_text, event->keycode);
+  if(stop_input){
+    if(stop_input==1){
+      switch(dp->ui.input){
+        case(1):
+          {
+            int frame = atoi(dp->ui.input_text);
+            frame = MAX(1, MIN(frame, dp->N));
+            dp->n = frame-1;
+          }; break;
+      }
+    }
+    memset(dp->ui.input_text, 0, STRLEN);
+    dp->ui.input=0;
+  }
+  return;
+}
+
+static void run_animation(object * ent, drawpars * dp, int * tr){
+  if(dp->task == AT3COORDS){
+    dp->anim.dir > 0 ?  kp_frame_inc(ent, dp) : kp_frame_dec(ent, dp);
+    usleep(dp->anim.dt);
+  }
+  else{
+    /* We draw 5 times for each dp->anim.t,
+     * because dt is too small to look good
+     * and 5*dt is too big to behave well (keyboard control).
+     * Also we cannot draw only when *tr==4,
+     * because we need an XEvent to reiterate the main loop.
+     * Alternatively, we can send an event manually.
+     */
+    if(++*tr == VIBRO_SUBSTEPS){
+      *tr = 0;
+      dp->anim.t++;
+    }
+    usleep(dp->anim.dt);
+    time_gone(ent, dp);
+  }
+  return;
+}
+
 void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
 
   // To handle window closing. Thanks to https://stackoverflow.com/a/1186544
   Atom wm_delete_window = XInternAtom(dis, "WM_DELETE_WINDOW", False);
   XSetWMProtocols(dis, win, &wm_delete_window, 1);
 
-  int mouse_click = 0;
-  int mouse_x0 = 0;
-  int mouse_y0 = 0;
+  mouse_state_t mouse = {.click=0, .x0=0, .y0=0};
   int tr = 0;
   while(1) {
     XEvent event_rec;
@@ -35,37 +93,25 @@ void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
     } while(XEventsQueued(dis, QueuedAlready));
 
     if (event->type == ClientMessage) {
-        if ((Atom)event->xclient.data.l[0] == wm_delete_window) {
-          kp_exit(ent, dp);
-        }
+      if ((Atom)event->xclient.data.l[0] == wm_delete_window) {
+        kp_exit(ent, dp);
+      }
     }
 
     else if(event->type == Expose && event->xexpose.count == 0) {
       exp_redraw(ent, dp);
     }
+
     else if(event->type == ConfigureNotify){
       W = event->xconfigure.width;
       H = event->xconfigure.height;
       dp->rend.xy0[0] = dp->rend.xy0[1] = 0.0;
       exp_redraw(ent, dp);
     }
+
     else if(event->type == KeyPress) {
-      if(dp->ui.input){ //////////////////////////////////// TODO move to function
-        int stop_input = process_x_input(dp->ui.input_text, event);
-        if(stop_input==1){
-          switch(dp->ui.input){
-            case(1):
-              {
-                int frame = atoi(dp->ui.input_text);
-                frame = MAX(1, MIN(frame, dp->N));
-                dp->n = frame-1;
-              }; break;
-          }
-        }
-        if(stop_input){
-          memset(dp->ui.input_text, 0, STRLEN);
-          dp->ui.input=0;
-        }
+      if(dp->ui.input){
+        process_input(&(event->xkey), dp);
         exp_redraw(ent, dp);
       }
       else{
@@ -80,32 +126,28 @@ void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
       (event->xbutton.button==Button1 ||
        event->xbutton.button==Button2 ||
        event->xbutton.button==Button3)){
-      mouse_click = 1;
-      mouse_x0 = event->xbutton.x;
-      mouse_y0 = event->xbutton.y;
+      mouse.click = 1;
+      mouse.x0 = event->xbutton.x;
+      mouse.y0 = event->xbutton.y;
     }
+
     else if(event->type == ButtonRelease &&
       (event->xbutton.button==Button1 ||
        event->xbutton.button==Button2 ||
        event->xbutton.button==Button3)){
-      mouse_click = 0;
+      mouse.click = 0;
     }
+
     else if(event->type == ButtonPress && event->xbutton.button==Button4){
       kp_zoom_in(ent, dp);
     }
+
     else if(event->type == ButtonPress && event->xbutton.button==Button5){
       kp_zoom_out(ent, dp);
     }
 
     else if(event->type == MotionNotify){
-      if(mouse_click){
-        int x = event->xmotion.x;
-        int y = event->xmotion.y;
-        rot_ent_pointer(ent, dp, x-mouse_x0, y-mouse_y0, POINTER_SPEED/MIN(W,H));
-        exp_redraw(ent, dp);
-        mouse_x0 = x;
-        mouse_y0 = y;
-      }
+      process_mouse(&(event->xmotion), ent, dp, &mouse);
     }
 
     if(dp->ui.closed){
@@ -113,31 +155,7 @@ void main_loop(object * ent, drawpars * dp, ptf kp[NKP]){
     }
 
     if(dp->anim.dir){
-      if(dp->task == AT3COORDS){
-        if(dp->anim.dir > 0){
-          kp_frame_inc(ent, dp);
-        }
-        else{
-          kp_frame_dec(ent, dp);
-        }
-        usleep(dp->anim.dt);
-      }
-
-      else if(dp->task == VIBRO){
-        /* We draw 5 times for each dp->anim.t,
-         * because dt is too small to look good
-         * and 5*dt is too big to behave well (keyboard control).
-         * Also we cannot draw only when tr==4,
-         * because we need an XEvent to reiterate the main loop.
-         * Alternatively, we can send an event manually.
-         */
-        if(++tr == VIBRO_SUBSTEPS){
-          tr = 0;
-          dp->anim.t++;
-        }
-        usleep(dp->anim.dt);
-        time_gone(ent, dp);
-      }
+      run_animation(ent, dp, &tr);
     }
   }
 }
diff --git a/src/v/v.h b/src/v/v.h
index 7755e8f..4c4edba 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -88,7 +88,7 @@ int get_element(char * s);
 
 // x.c
 void close_x      (void);
-void init_x(const char * const capt, const colorscheme_t colorscheme);
+void init_x       (const char * const capt, const colorscheme_t colorscheme);
 void init_font    (char * fontname);
 void textincorner (const char * const text1, const char * const text2);
 void textincorner2(const char * const text1);
@@ -97,7 +97,7 @@ void drawvertices (double * v, double scale, double xy0[2]);
 void drawshell    (double rmin, double rmax, double scale, double * xy0);
 int  savepic      (char * s);
 // xinput.c
-int process_x_input(char input_text[STRLEN], void * event);
+int process_x_input(char input_text[STRLEN], unsigned int keycode);
 
 // tools.c
 void obj_free(object * ent);
diff --git a/src/v/xinput.c b/src/v/xinput.c
index f676fac..0e0aab6 100644
--- a/src/v/xinput.c
+++ b/src/v/xinput.c
@@ -3,16 +3,14 @@
 
 extern Display * dis;
 
-// TODO/////////////////////////////////////////////////////////
-int process_x_input(char input_text[STRLEN], void * event_){
-  XEvent * event = event_;  // TODO FIXME move x declarations to x.h
+int process_x_input(char input_text[STRLEN], unsigned int keycode){
   int keysyms_per_keycode_return;
-  KeySym * keysym = XGetKeyboardMapping(dis, event->xkey.keycode, 1, &keysyms_per_keycode_return);
+  KeySym * keysym = XGetKeyboardMapping(dis, keycode, 1, &keysyms_per_keycode_return);
   int input_length = strlen(input_text);
   if(!((keysym[0]>='0' && keysym[0]<='9')||(keysym[0]>='a' && keysym[0]<='z'))){
     if(keysym[0]==XK_Escape){
       XFree(keysym);
-      return 2; // only stop input & clean
+      return -1; // only stop input & clean
     }
     else if(keysym[0]==XK_Return){
       XFree(keysym);

From 17a50e9431ad6b119f0a3dc10af03eae67ea0bab Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sat, 14 Mar 2026 22:43:49 +0100
Subject: [PATCH 16/18] Refactor color palettes

Fix: Mt color (fcc3bc7)
---
 figures/periodic.gif  | Bin 90856 -> 91034 bytes
 figures/periodic2.png | Bin 33127 -> 33176 bytes
 obj/v/x.d             |   3 +-
 src/mol/palette_cpk.h | 110 ++++++++++++++++++++++++++++
 src/mol/palette_v.h   |  25 +++++++
 src/v/x.c             | 164 ++++++------------------------------------
 6 files changed, 158 insertions(+), 144 deletions(-)
 create mode 100644 src/mol/palette_cpk.h
 create mode 100644 src/mol/palette_v.h

diff --git a/figures/periodic.gif b/figures/periodic.gif
index 480bb1a7925207146345b7f5f869d96af972b429..600ff3011f623f09a46013034a7471d8061542d6 100644
GIT binary patch
delta 20553
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diff --git a/figures/periodic2.png b/figures/periodic2.png
index c667654030d40b9fd43d97b8d1cc278c7f4bb340..bb52b0c1eea5ff03a46275a2dfa14f95d0af3c83 100644
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diff --git a/obj/v/x.d b/obj/v/x.d
index 2f1e1a0..a00fd1b 100644
--- a/obj/v/x.d
+++ b/obj/v/x.d
@@ -1,2 +1,3 @@
 obj/v/x.o obj-pic/v/x.o: src/v/x.c src/v/v.h src/mol/mol.h \
- src/mol/common.h src/v/pars.h src/v/x.h src/math/vec2.h
+ src/mol/common.h src/v/pars.h src/v/x.h src/math/vec2.h \
+ src/mol/palette_v.h src/mol/palette_cpk.h
diff --git a/src/mol/palette_cpk.h b/src/mol/palette_cpk.h
new file mode 100644
index 0000000..774284f
--- /dev/null
+++ b/src/mol/palette_cpk.h
@@ -0,0 +1,110 @@
+  [  0] = {0x9999, 0x9999, 0x9999},
+  [  1] = {0xBFFF, 0xBFFF, 0xBFFF}, /* H  */
+  [  2] = {0xD9D9, 0xFFFF, 0xFFFF}, /* He */
+  [  3] = {0xCCCC, 0x8080, 0xFFFF}, /* Li */
+  [  4] = {0xC2C2, 0xFFFF, 0x0000}, /* Be */
+  [  5] = {0xFFFF, 0xB5B5, 0xB5B5}, /* B */
+  [  6] = {0x5FFF, 0x5FFF, 0x5FFF}, /* C  */
+  [  7] = {0x1FFF, 0x1FFF, 0xBFFF}, /* N  */
+  [  8] = {0xBFFF, 0x1FFF, 0x1FFF}, /* O  */
+  [  9] = {0xF500, 0xFFFF, 0x8500}, /* F  */
+  [ 10] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Ne */
+  [ 11] = {0xABAB, 0x5C5C, 0xF2F2}, /* Na */
+  [ 12] = {0x8A8A, 0xFFFF, 0x0000}, /* Mg */
+  [ 13] = {0xBFBF, 0xA6A6, 0xA6A6}, /* Al */
+  [ 14] = {0x5FFF, 0x5FFF, 0x5FFF}, /* Si */
+  [ 15] = {0xFFFF, 0xCCCC, 0x9999}, /* P  */
+  [ 16] = {0xFFFF, 0xEEEE, 0x1111}, /* S  */
+  [ 17] = {0xCCCC, 0xFFFF, 0x9999}, /* Cl */
+  [ 18] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Ar */
+  [ 19] = {0x8F8F, 0x4040, 0xD4D4}, /* K */
+  [ 20] = {0x3D3D, 0xFFFF, 0x0000}, /* Ca */
+  [ 21] = {0xE6E6, 0xE6E6, 0xE6E6}, /* Sc */
+  [ 22] = {0xBFBF, 0xC2C2, 0xC7C7}, /* Ti */
+  [ 23] = {0xA6A6, 0xA6A6, 0xABAB}, /* V */
+  [ 24] = {0x8A8A, 0x9999, 0xC7C7}, /* Cr */
+  [ 25] = {0x9C9C, 0x7A7A, 0xC7C7}, /* Mn */
+  [ 26] = {0xDDDD, 0x6666, 0x3333}, /* Fe */
+  [ 27] = {0xEEEE, 0x8888, 0x9999}, /* Co */
+  [ 28] = {0x5050, 0xD0D0, 0x5050}, /* Ni */
+  [ 29] = {0xBBBB, 0x7777, 0x3333}, /* Cu */
+  [ 30] = {0x7D7D, 0x8080, 0xB0B0}, /* Zn */
+  [ 31] = {0xC2C2, 0x8F8F, 0x8F8F}, /* Ga */
+  [ 32] = {0x6666, 0x8F8F, 0x8F8F}, /* Ge */
+  [ 33] = {0xBDBD, 0x8080, 0xE3E3}, /* As */
+  [ 34] = {0xFFFF, 0xAAAA, 0x1111}, /* Se */
+  [ 35] = {0xAAAA, 0x4444, 0x0000}, /* Br */
+  [ 36] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Kr */
+  [ 37] = {0x7070, 0x2E2E, 0xB0B0}, /* Rb */
+  [ 38] = {0x0000, 0xFFFF, 0x0000}, /* Sr */
+  [ 39] = {0x9494, 0xFFFF, 0xFFFF}, /* Y */
+  [ 40] = {0x9494, 0xE0E0, 0xE0E0}, /* Zr */
+  [ 41] = {0x7373, 0xC2C2, 0xC9C9}, /* Nb */
+  [ 42] = {0x5454, 0xB5B5, 0xB5B5}, /* Mo */
+  [ 43] = {0x3B3B, 0x9E9E, 0x9E9E}, /* Tc */
+  [ 44] = {0x2424, 0x8F8F, 0x8F8F}, /* Ru */
+  [ 45] = {0x0A0A, 0x7D7D, 0x8C8C}, /* Rh */
+  [ 46] = {0x0000, 0x6969, 0x8585}, /* Pd */
+  [ 47] = {0xC0C0, 0xC0C0, 0xC0C0}, /* Ag */
+  [ 48] = {0xFFFF, 0xD9D9, 0x8F8F}, /* Cd */
+  [ 49] = {0xA6A6, 0x7575, 0x7373}, /* In */
+  [ 50] = {0x6666, 0x8080, 0x8080}, /* Sn */
+  [ 51] = {0x9E9E, 0x6363, 0xB5B5}, /* Sb */
+  [ 52] = {0xD4D4, 0x7A7A, 0x0000}, /* Te */
+  [ 53] = {0x9494, 0x0000, 0x9494}, /* I */
+  [ 54] = {0x4242, 0x9E9E, 0xB0B0}, /* Xe */
+  [ 55] = {0x5757, 0x1717, 0x8F8F}, /* Cs */
+  [ 56] = {0x0000, 0xC9C9, 0x0000}, /* Ba */
+  [ 57] = {0x7070, 0xD4D4, 0xFFFF}, /* La */
+  [ 58] = {0xFFFF, 0xFFFF, 0xC7C7}, /* Ce */
+  [ 59] = {0xD9D9, 0xFFFF, 0xC7C7}, /* Pr */
+  [ 60] = {0xC7C7, 0xFFFF, 0xC7C7}, /* Nd */
+  [ 61] = {0xA3A3, 0xFFFF, 0xC7C7}, /* Pm */
+  [ 62] = {0x8F8F, 0xFFFF, 0xC7C7}, /* Sm */
+  [ 63] = {0x6161, 0xFFFF, 0xC7C7}, /* Eu */
+  [ 64] = {0x4545, 0xFFFF, 0xC7C7}, /* Gd */
+  [ 65] = {0x3030, 0xFFFF, 0xC7C7}, /* Tb */
+  [ 66] = {0x1F1F, 0xFFFF, 0xC7C7}, /* Dy */
+  [ 67] = {0x0000, 0xFFFF, 0x9C9C}, /* Ho */
+  [ 68] = {0x0000, 0xE6E6, 0x7575}, /* Er */
+  [ 69] = {0x0000, 0xD4D4, 0x5252}, /* Tm */
+  [ 70] = {0x0000, 0xBFBF, 0x3838}, /* Yb */
+  [ 71] = {0x0000, 0xABAB, 0x2424}, /* Lu */
+  [ 72] = {0x4D4D, 0xC2C2, 0xFFFF}, /* Hf */
+  [ 73] = {0x4D4D, 0xA6A6, 0xFFFF}, /* Ta */
+  [ 74] = {0x2121, 0x9494, 0xD6D6}, /* W */
+  [ 75] = {0x2626, 0x7D7D, 0xABAB}, /* Re */
+  [ 76] = {0x2626, 0x6666, 0x9696}, /* Os */
+  [ 77] = {0x1717, 0x5454, 0x8787}, /* Ir */
+  [ 78] = {0xD0D0, 0xD0D0, 0xE0E0}, /* Pt */
+  [ 79] = {0xFFFF, 0xD1D1, 0x2323}, /* Au */
+  [ 80] = {0xB8B8, 0xB8B8, 0xD0D0}, /* Hg */
+  [ 81] = {0xA6A6, 0x5454, 0x4D4D}, /* Tl */
+  [ 82] = {0x5757, 0x5959, 0x6161}, /* Pb */
+  [ 83] = {0x9E9E, 0x4F4F, 0xB5B5}, /* Bi */
+  [ 84] = {0xABAB, 0x5C5C, 0x0000}, /* Po */
+  [ 85] = {0x7575, 0x4F4F, 0x4545}, /* At */
+  [ 86] = {0x4242, 0x8282, 0x9696}, /* Rn */
+  [ 87] = {0x4242, 0x0000, 0x6666}, /* Fr */
+  [ 88] = {0x0000, 0x7D7D, 0x0000}, /* Ra */
+  [ 89] = {0x7070, 0xABAB, 0xFAFA}, /* Ac */
+  [ 90] = {0x0000, 0xBABA, 0xFFFF}, /* Th */
+  [ 91] = {0x0000, 0xA1A1, 0xFFFF}, /* Pa */
+  [ 92] = {0x0000, 0x8F8F, 0xFFFF}, /* U */
+  [ 93] = {0x0000, 0x8080, 0xFFFF}, /* Np */
+  [ 94] = {0x0000, 0x6B6B, 0xFFFF}, /* Pu */
+  [ 95] = {0x5454, 0x5C5C, 0xF2F2}, /* Am */
+  [ 96] = {0x7878, 0x5C5C, 0xE3E3}, /* Cm */
+  [ 97] = {0x8A8A, 0x4F4F, 0xE3E3}, /* Bk */
+  [ 98] = {0xA1A1, 0x3636, 0xD4D4}, /* Cf */
+  [ 99] = {0xB3B3, 0x1F1F, 0xD4D4}, /* Es */
+  [100] = {0xB3B3, 0x1F1F, 0xBABA}, /* Fm */
+  [101] = {0xB3B3, 0x0D0D, 0xA6A6}, /* Md */
+  [102] = {0xBDBD, 0x0D0D, 0x8787}, /* No */
+  [103] = {0xC7C7, 0x0000, 0x6666}, /* Lr */
+  [104] = {0xCCCC, 0x0000, 0x5959}, /* Rf */
+  [105] = {0xD1D1, 0x0000, 0x4F4F}, /* Db */
+  [106] = {0xD9D9, 0x0000, 0x4545}, /* Sg */
+  [107] = {0xE0E0, 0x0000, 0x3838}, /* Bh */
+  [108] = {0xE6E6, 0x0000, 0x2E2E}, /* Hs */
+  [109] = {0xEBEB, 0x0000, 0x2626}, /* Mt */
diff --git a/src/mol/palette_v.h b/src/mol/palette_v.h
new file mode 100644
index 0000000..d17b954
--- /dev/null
+++ b/src/mol/palette_v.h
@@ -0,0 +1,25 @@
+  [  0] = {0x9999, 0x9999, 0x9999},
+  [  1] = {0xBFFF, 0xBFFF, 0xBFFF}, /* H  */
+  [  2] = {0xAAAA, 0xFFFF, 0xFFFF}, /* He */
+  [  6] = {0x5FFF, 0x5FFF, 0x5FFF}, /* C  */
+  [  5] = {0xFFFF, 0xDDDD, 0xFFFF}, /* P  */
+  [  7] = {0x1FFF, 0x1FFF, 0xBFFF}, /* N  */
+  [  8] = {0xBFFF, 0x1FFF, 0x1FFF}, /* O  */
+  [  9] = {0xF500, 0xFFFF, 0x8500}, /* F  */
+  [ 10] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Ne */
+  [ 14] = {0x5FFF, 0x5FFF, 0x5FFF}, /* Si */
+  [ 15] = {0xFFFF, 0xCCCC, 0x9999}, /* P  */
+  [ 16] = {0xFFFF, 0xEEEE, 0x1111}, /* S  */
+  [ 17] = {0xCCCC, 0xFFFF, 0x9999}, /* Cl */
+  [ 18] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Ar */
+  [ 28] = {0x9999, 0x5555, 0xFFFF}, /* Ni */
+  [ 29] = {0xBBBB, 0x7777, 0x3333}, /* Cu */
+  [ 34] = {0xFFFF, 0xAAAA, 0x1111}, /* Se */
+  [ 35] = {0xAAAA, 0x4444, 0x0000}, /* Br */
+  [ 36] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Kr */
+  [ 46] = {0x0000, 0x6666, 0x7777}, /* Pd */
+  [ 47] = {0xAAAA, 0xAAAA, 0xAAAA}, /* Ag */
+  [ 53] = {0xAAAA, 0x0000, 0xFFFF}, /* I  */
+  [ 54] = {0xAAAA, 0xFFFF, 0xFFFF}, /* Xe */
+  [ 78] = {0x3333, 0x9999, 0xDDDD}, /* Pt */
+  [ 79] = {0xFFFF, 0xCCCC, 0x0000}, /* Au */
diff --git a/src/v/x.c b/src/v/x.c
index f619102..74b436d 100644
--- a/src/v/x.c
+++ b/src/v/x.c
@@ -31,154 +31,32 @@ void close_x(void) {
 
 static void setcolors(colorscheme_t colorscheme){
 
-  XColor c[NCOLORS] = {};
-
-  if(colorscheme==V_COLORS){
-    for(int i=0; i<NCOLORS; i++){
-      c[i] = (XColor){.red = 0x9999, .green = 0x9999, .blue = 0x9999};
-    }
-    c[  1] = (XColor){.red = 0xBFFF, .green = 0xBFFF, .blue = 0xBFFF}; /* H  */
-    c[  2] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* He */
-    c[  6] = (XColor){.red = 0x5FFF, .green = 0x5FFF, .blue = 0x5FFF}; /* C  */
-    c[  5] = (XColor){.red = 0xFFFF, .green = 0xDDDD, .blue = 0xFFFF}; /* P  */
-    c[  7] = (XColor){.red = 0x1FFF, .green = 0x1FFF, .blue = 0xBFFF}; /* N  */
-    c[  8] = (XColor){.red = 0xBFFF, .green = 0x1FFF, .blue = 0x1FFF}; /* O  */
-    c[  9] = (XColor){.red = 0xF500, .green = 0xFFFF, .blue = 0x8500}; /* F  */
-    c[ 10] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Ne */
-    c[ 14] = (XColor){.red = 0x5FFF, .green = 0x5FFF, .blue = 0x5FFF}; /* Si */
-    c[ 15] = (XColor){.red = 0xFFFF, .green = 0xCCCC, .blue = 0x9999}; /* P  */
-    c[ 16] = (XColor){.red = 0xFFFF, .green = 0xEEEE, .blue = 0x1111}; /* S  */
-    c[ 17] = (XColor){.red = 0xCCCC, .green = 0xFFFF, .blue = 0x9999}; /* Cl */
-    c[ 18] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Ar */
-    c[ 28] = (XColor){.red = 0x9999, .green = 0x5555, .blue = 0xFFFF}; /* Ni */
-    c[ 29] = (XColor){.red = 0xBBBB, .green = 0x7777, .blue = 0x3333}; /* Cu */
-    c[ 34] = (XColor){.red = 0xFFFF, .green = 0xAAAA, .blue = 0x1111}; /* Se */
-    c[ 35] = (XColor){.red = 0xAAAA, .green = 0x4444, .blue = 0x0000}; /* Br */
-    c[ 36] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Kr */
-    c[ 46] = (XColor){.red = 0x0000, .green = 0x6666, .blue = 0x7777}; /* Pd */
-    c[ 47] = (XColor){.red = 0xAAAA, .green = 0xAAAA, .blue = 0xAAAA}; /* Ag */
-    c[ 53] = (XColor){.red = 0xAAAA, .green = 0x0000, .blue = 0xFFFF}; /* I  */
-    c[ 54] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Xe */
-    c[ 78] = (XColor){.red = 0x3333, .green = 0x9999, .blue = 0xDDDD}; /* Pt */
-    c[ 79] = (XColor){.red = 0xFFFF, .green = 0xCCCC, .blue = 0x0000}; /* Au */
-  }
-  else if(colorscheme==CPK_COLORS){
-    c[  0] = (XColor){.red = 0x9999, .green = 0x9999, .blue = 0x9999};
-    c[  1] = (XColor){.red = 0xBFFF, .green = 0xBFFF, .blue = 0xBFFF}; /* H  */
-    c[  2] = (XColor){.red = 0xD9D9, .green = 0xFFFF, .blue = 0xFFFF}; /* He */
-    c[  3] = (XColor){.red = 0xCCCC, .green = 0x8080, .blue = 0xFFFF}; /* Li */
-    c[  4] = (XColor){.red = 0xC2C2, .green = 0xFFFF, .blue = 0x0000}; /* Be */
-    c[  5] = (XColor){.red = 0xFFFF, .green = 0xB5B5, .blue = 0xB5B5}; /* B */
-    c[  6] = (XColor){.red = 0x5FFF, .green = 0x5FFF, .blue = 0x5FFF}; /* C  */
-    c[  7] = (XColor){.red = 0x1FFF, .green = 0x1FFF, .blue = 0xBFFF}; /* N  */
-    c[  8] = (XColor){.red = 0xBFFF, .green = 0x1FFF, .blue = 0x1FFF}; /* O  */
-    c[  9] = (XColor){.red = 0xF500, .green = 0xFFFF, .blue = 0x8500}; /* F  */
-    c[ 10] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Ne */
-    c[ 11] = (XColor){.red = 0xABAB, .green = 0x5C5C, .blue = 0xF2F2}; /* Na */
-    c[ 12] = (XColor){.red = 0x8A8A, .green = 0xFFFF, .blue = 0x0000}; /* Mg */
-    c[ 13] = (XColor){.red = 0xBFBF, .green = 0xA6A6, .blue = 0xA6A6}; /* Al */
-    c[ 14] = (XColor){.red = 0x5FFF, .green = 0x5FFF, .blue = 0x5FFF}; /* Si */
-    c[ 15] = (XColor){.red = 0xFFFF, .green = 0xCCCC, .blue = 0x9999}; /* P  */
-    c[ 16] = (XColor){.red = 0xFFFF, .green = 0xEEEE, .blue = 0x1111}; /* S  */
-    c[ 17] = (XColor){.red = 0xCCCC, .green = 0xFFFF, .blue = 0x9999}; /* Cl */
-    c[ 18] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Ar */
-    c[ 19] = (XColor){.red = 0x8F8F, .green = 0x4040, .blue = 0xD4D4}; /* K */
-    c[ 20] = (XColor){.red = 0x3D3D, .green = 0xFFFF, .blue = 0x0000}; /* Ca */
-    c[ 21] = (XColor){.red = 0xE6E6, .green = 0xE6E6, .blue = 0xE6E6}; /* Sc */
-    c[ 22] = (XColor){.red = 0xBFBF, .green = 0xC2C2, .blue = 0xC7C7}; /* Ti */
-    c[ 23] = (XColor){.red = 0xA6A6, .green = 0xA6A6, .blue = 0xABAB}; /* V */
-    c[ 24] = (XColor){.red = 0x8A8A, .green = 0x9999, .blue = 0xC7C7}; /* Cr */
-    c[ 25] = (XColor){.red = 0x9C9C, .green = 0x7A7A, .blue = 0xC7C7}; /* Mn */
-    c[ 26] = (XColor){.red = 0xDDDD, .green = 0x6666, .blue = 0x3333}; /* Fe */
-    c[ 27] = (XColor){.red = 0xEEEE, .green = 0x8888, .blue = 0x9999}; /* Co */
-    c[ 28] = (XColor){.red = 0x5050, .green = 0xD0D0, .blue = 0x5050}; /* Ni */
-    c[ 29] = (XColor){.red = 0xBBBB, .green = 0x7777, .blue = 0x3333}; /* Cu */
-    c[ 30] = (XColor){.red = 0x7D7D, .green = 0x8080, .blue = 0xB0B0}; /* Zn */
-    c[ 31] = (XColor){.red = 0xC2C2, .green = 0x8F8F, .blue = 0x8F8F}; /* Ga */
-    c[ 32] = (XColor){.red = 0x6666, .green = 0x8F8F, .blue = 0x8F8F}; /* Ge */
-    c[ 33] = (XColor){.red = 0xBDBD, .green = 0x8080, .blue = 0xE3E3}; /* As */
-    c[ 34] = (XColor){.red = 0xFFFF, .green = 0xAAAA, .blue = 0x1111}; /* Se */
-    c[ 35] = (XColor){.red = 0xAAAA, .green = 0x4444, .blue = 0x0000}; /* Br */
-    c[ 36] = (XColor){.red = 0xAAAA, .green = 0xFFFF, .blue = 0xFFFF}; /* Kr */
-    c[ 37] = (XColor){.red = 0x7070, .green = 0x2E2E, .blue = 0xB0B0}; /* Rb */
-    c[ 38] = (XColor){.red = 0x0000, .green = 0xFFFF, .blue = 0x0000}; /* Sr */
-    c[ 39] = (XColor){.red = 0x9494, .green = 0xFFFF, .blue = 0xFFFF}; /* Y */
-    c[ 40] = (XColor){.red = 0x9494, .green = 0xE0E0, .blue = 0xE0E0}; /* Zr */
-    c[ 41] = (XColor){.red = 0x7373, .green = 0xC2C2, .blue = 0xC9C9}; /* Nb */
-    c[ 42] = (XColor){.red = 0x5454, .green = 0xB5B5, .blue = 0xB5B5}; /* Mo */
-    c[ 43] = (XColor){.red = 0x3B3B, .green = 0x9E9E, .blue = 0x9E9E}; /* Tc */
-    c[ 44] = (XColor){.red = 0x2424, .green = 0x8F8F, .blue = 0x8F8F}; /* Ru */
-    c[ 45] = (XColor){.red = 0x0A0A, .green = 0x7D7D, .blue = 0x8C8C}; /* Rh */
-    c[ 46] = (XColor){.red = 0x0000, .green = 0x6969, .blue = 0x8585}; /* Pd */
-    c[ 47] = (XColor){.red = 0xC0C0, .green = 0xC0C0, .blue = 0xC0C0}; /* Ag */
-    c[ 48] = (XColor){.red = 0xFFFF, .green = 0xD9D9, .blue = 0x8F8F}; /* Cd */
-    c[ 49] = (XColor){.red = 0xA6A6, .green = 0x7575, .blue = 0x7373}; /* In */
-    c[ 50] = (XColor){.red = 0x6666, .green = 0x8080, .blue = 0x8080}; /* Sn */
-    c[ 51] = (XColor){.red = 0x9E9E, .green = 0x6363, .blue = 0xB5B5}; /* Sb */
-    c[ 52] = (XColor){.red = 0xD4D4, .green = 0x7A7A, .blue = 0x0000}; /* Te */
-    c[ 53] = (XColor){.red = 0x9494, .green = 0x0000, .blue = 0x9494}; /* I */
-    c[ 54] = (XColor){.red = 0x4242, .green = 0x9E9E, .blue = 0xB0B0}; /* Xe */
-    c[ 55] = (XColor){.red = 0x5757, .green = 0x1717, .blue = 0x8F8F}; /* Cs */
-    c[ 56] = (XColor){.red = 0x0000, .green = 0xC9C9, .blue = 0x0000}; /* Ba */
-    c[ 57] = (XColor){.red = 0x7070, .green = 0xD4D4, .blue = 0xFFFF}; /* La */
-    c[ 58] = (XColor){.red = 0xFFFF, .green = 0xFFFF, .blue = 0xC7C7}; /* Ce */
-    c[ 59] = (XColor){.red = 0xD9D9, .green = 0xFFFF, .blue = 0xC7C7}; /* Pr */
-    c[ 60] = (XColor){.red = 0xC7C7, .green = 0xFFFF, .blue = 0xC7C7}; /* Nd */
-    c[ 61] = (XColor){.red = 0xA3A3, .green = 0xFFFF, .blue = 0xC7C7}; /* Pm */
-    c[ 62] = (XColor){.red = 0x8F8F, .green = 0xFFFF, .blue = 0xC7C7}; /* Sm */
-    c[ 63] = (XColor){.red = 0x6161, .green = 0xFFFF, .blue = 0xC7C7}; /* Eu */
-    c[ 64] = (XColor){.red = 0x4545, .green = 0xFFFF, .blue = 0xC7C7}; /* Gd */
-    c[ 65] = (XColor){.red = 0x3030, .green = 0xFFFF, .blue = 0xC7C7}; /* Tb */
-    c[ 66] = (XColor){.red = 0x1F1F, .green = 0xFFFF, .blue = 0xC7C7}; /* Dy */
-    c[ 67] = (XColor){.red = 0x0000, .green = 0xFFFF, .blue = 0x9C9C}; /* Ho */
-    c[ 68] = (XColor){.red = 0x0000, .green = 0xE6E6, .blue = 0x7575}; /* Er */
-    c[ 69] = (XColor){.red = 0x0000, .green = 0xD4D4, .blue = 0x5252}; /* Tm */
-    c[ 70] = (XColor){.red = 0x0000, .green = 0xBFBF, .blue = 0x3838}; /* Yb */
-    c[ 71] = (XColor){.red = 0x0000, .green = 0xABAB, .blue = 0x2424}; /* Lu */
-    c[ 72] = (XColor){.red = 0x4D4D, .green = 0xC2C2, .blue = 0xFFFF}; /* Hf */
-    c[ 73] = (XColor){.red = 0x4D4D, .green = 0xA6A6, .blue = 0xFFFF}; /* Ta */
-    c[ 74] = (XColor){.red = 0x2121, .green = 0x9494, .blue = 0xD6D6}; /* W */
-    c[ 75] = (XColor){.red = 0x2626, .green = 0x7D7D, .blue = 0xABAB}; /* Re */
-    c[ 76] = (XColor){.red = 0x2626, .green = 0x6666, .blue = 0x9696}; /* Os */
-    c[ 77] = (XColor){.red = 0x1717, .green = 0x5454, .blue = 0x8787}; /* Ir */
-    c[ 78] = (XColor){.red = 0xD0D0, .green = 0xD0D0, .blue = 0xE0E0}; /* Pt */
-    c[ 79] = (XColor){.red = 0xFFFF, .green = 0xD1D1, .blue = 0x2323}; /* Au */
-    c[ 80] = (XColor){.red = 0xB8B8, .green = 0xB8B8, .blue = 0xD0D0}; /* Hg */
-    c[ 81] = (XColor){.red = 0xA6A6, .green = 0x5454, .blue = 0x4D4D}; /* Tl */
-    c[ 82] = (XColor){.red = 0x5757, .green = 0x5959, .blue = 0x6161}; /* Pb */
-    c[ 83] = (XColor){.red = 0x9E9E, .green = 0x4F4F, .blue = 0xB5B5}; /* Bi */
-    c[ 84] = (XColor){.red = 0xABAB, .green = 0x5C5C, .blue = 0x0000}; /* Po */
-    c[ 85] = (XColor){.red = 0x7575, .green = 0x4F4F, .blue = 0x4545}; /* At */
-    c[ 86] = (XColor){.red = 0x4242, .green = 0x8282, .blue = 0x9696}; /* Rn */
-    c[ 87] = (XColor){.red = 0x4242, .green = 0x0000, .blue = 0x6666}; /* Fr */
-    c[ 88] = (XColor){.red = 0x0000, .green = 0x7D7D, .blue = 0x0000}; /* Ra */
-    c[ 89] = (XColor){.red = 0x7070, .green = 0xABAB, .blue = 0xFAFA}; /* Ac */
-    c[ 90] = (XColor){.red = 0x0000, .green = 0xBABA, .blue = 0xFFFF}; /* Th */
-    c[ 91] = (XColor){.red = 0x0000, .green = 0xA1A1, .blue = 0xFFFF}; /* Pa */
-    c[ 92] = (XColor){.red = 0x0000, .green = 0x8F8F, .blue = 0xFFFF}; /* U */
-    c[ 93] = (XColor){.red = 0x0000, .green = 0x8080, .blue = 0xFFFF}; /* Np */
-    c[ 94] = (XColor){.red = 0x0000, .green = 0x6B6B, .blue = 0xFFFF}; /* Pu */
-    c[ 95] = (XColor){.red = 0x5454, .green = 0x5C5C, .blue = 0xF2F2}; /* Am */
-    c[ 96] = (XColor){.red = 0x7878, .green = 0x5C5C, .blue = 0xE3E3}; /* Cm */
-    c[ 97] = (XColor){.red = 0x8A8A, .green = 0x4F4F, .blue = 0xE3E3}; /* Bk */
-    c[ 98] = (XColor){.red = 0xA1A1, .green = 0x3636, .blue = 0xD4D4}; /* Cf */
-    c[ 99] = (XColor){.red = 0xB3B3, .green = 0x1F1F, .blue = 0xD4D4}; /* Es */
-    c[100] = (XColor){.red = 0xB3B3, .green = 0x1F1F, .blue = 0xBABA}; /* Fm */
-    c[101] = (XColor){.red = 0xB3B3, .green = 0x0D0D, .blue = 0xA6A6}; /* Md */
-    c[102] = (XColor){.red = 0xBDBD, .green = 0x0D0D, .blue = 0x8787}; /* No */
-    c[103] = (XColor){.red = 0xC7C7, .green = 0x0000, .blue = 0x6666}; /* Lr */
-    c[104] = (XColor){.red = 0xCCCC, .green = 0x0000, .blue = 0x5959}; /* Rf */
-    c[105] = (XColor){.red = 0xD1D1, .green = 0x0000, .blue = 0x4F4F}; /* Db */
-    c[106] = (XColor){.red = 0xD9D9, .green = 0x0000, .blue = 0x4545}; /* Sg */
-    c[107] = (XColor){.red = 0xE0E0, .green = 0x0000, .blue = 0x3838}; /* Bh */
-    c[108] = (XColor){.red = 0xE6E6, .green = 0x0000, .blue = 0x2E2E}; /* Hs */
+  static const unsigned int palette_v[NCOLORS][3]={
+    #include "palette_v.h"
+  };
+
+  static const unsigned int palette_cpk[NCOLORS][3]={
+    #include "palette_cpk.h"
+  };
+
+  const unsigned int (*palette)[3];
+  switch (colorscheme){
+    case CPK_COLORS:
+      palette = palette_cpk;
+      break;
+    case V_COLORS:
+    default:
+      palette = palette_v;
+      break;
   }
 
   Colormap colmap = DefaultColormap(dis, DefaultScreen(dis));
   for(int i=0; i<NCOLORS; i++){
+    int j = (palette[i][0] || palette[i][1] || palette[i][2]) ? i : 0;
+    XColor c = {.red = palette[j][0], .green = palette[j][1], .blue = palette[j][2]};
     gcc[i] = XCreateGC (dis, win, 0, 0);
-    XAllocColor(dis, colmap, c+i);
-    XSetForeground (dis, gcc[i], c[i].pixel);
+    XAllocColor(dis, colmap, &c);
+    XSetForeground(dis, gcc[i], c.pixel);
   }
   return;
 }

From 918668a119fc87c25d1272d9d94b8a017ceeccc1 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sun, 15 Mar 2026 14:35:25 +0100
Subject: [PATCH 17/18] Refactor atcoord structure

---
 src/v/ac3_draw.c  |  4 ++--
 src/v/ac3_print.c |  4 ++--
 src/v/ac3_read.c  | 43 +++++++++++++++++--------------------------
 src/v/bonds.c     | 37 +++++++++++++++++--------------------
 src/v/evr.c       | 10 +++++-----
 src/v/headless.c  |  2 +-
 src/v/v.h         | 23 ++++++++++++++---------
 7 files changed, 58 insertions(+), 65 deletions(-)

diff --git a/src/v/ac3_draw.c b/src/v/ac3_draw.c
index 31eaac5..657dcbe 100644
--- a/src/v/ac3_draw.c
+++ b/src/v/ac3_draw.c
@@ -88,7 +88,7 @@ void ac3_draw(atcoord * ac, rendpars rend){
 
     if(rend.bonds>0){
       for(int j=k*BONDS_MAX; j<(k+1)*BONDS_MAX; j++){
-        int k1 = ac->bond_a[j];
+        int k1 = ac->bonds.a[j];
         if(k1 == -1 ){
           break;
         }
@@ -107,7 +107,7 @@ void ac3_draw(atcoord * ac, rendpars rend){
         XDrawLine(dis, canv, gc_black, x+dd*dx, y+dd*dy, x1, y1);
         if(rend.bonds==2){
           char text[16];
-          snprintf(text, sizeof(text), "%.3lf", ac->bond_r[j]);
+          snprintf(text, sizeof(text), "%.3lf", ac->bonds.r[j]);
           myDrawString(dis, canv, gc_black, x+dx/2, y+dy/2, text, strlen(text));
         }
       }
diff --git a/src/v/ac3_print.c b/src/v/ac3_print.c
index f0c5ac5..470783e 100644
--- a/src/v/ac3_print.c
+++ b/src/v/ac3_print.c
@@ -10,7 +10,7 @@ void ac3_print(atcoord * ac, rendpars rend){
                  ac->r[k*3+2]);
     if(rend.bonds>0){
       for(int j=0; j<BONDS_MAX; j++){
-        int k1 = ac->bond_a[k*BONDS_MAX+j];
+        int k1 = ac->bonds.a[k*BONDS_MAX+j];
         if(k1 == -1 ){
           break;
         }
@@ -64,7 +64,7 @@ void ac3_print2fig(atcoord * ac, rendpars rend, double * v){
   if(rend.bonds>0){
     for(int k=0; k<n; k++){
       for(int j=0; j<BONDS_MAX; j++){
-        int k1 = ac->bond_a[k*BONDS_MAX+j];
+        int k1 = ac->bonds.a[k*BONDS_MAX+j];
         if(k1 == -1 ){
           break;
         }
diff --git a/src/v/ac3_read.c b/src/v/ac3_read.c
index 6b89461..daf57e9 100644
--- a/src/v/ac3_read.c
+++ b/src/v/ac3_read.c
@@ -3,44 +3,35 @@
 #include "vec3.h"
 
 atcoord * atcoord_fill(mol * m0, int b, const geompars geom){
-
   int n = m0->n;
 
   size_t q_size = sizeof(int   ) * n;
   size_t r_size = sizeof(double) * n*3;
-  atcoord * m;
-  if(b != -1){
-    size_t bond_a_size = sizeof(int   ) * n*BONDS_MAX;
-    size_t bond_r_size = sizeof(double) * n*BONDS_MAX;
-    size_t size = sizeof(atcoord) + q_size + r_size + bond_a_size + bond_r_size;
-    m = malloc(size);
-    m->n = n;
-    m->r      = (double *) (m + 1);
-    m->bond_r = (double *) MEM_END(m,r);
-    m->q      = (int    *) MEM_END(m,bond_r);
-    m->bond_a = (int    *) MEM_END(m,q);
-    m->bond_flag = 0;
-    m->bond_rl = 0.0;
+  struct {size_t r_size; size_t a_size;} bonds = {0, 0};
+  if(b!=-1){
+    bonds.a_size = sizeof(int   ) * n*BONDS_MAX;
+    bonds.r_size = sizeof(double) * n*BONDS_MAX;
+  }
+  size_t size = sizeof(atcoord) + q_size + r_size + bonds.a_size + bonds.r_size;
+  atcoord * m = calloc(size, 1);
+
+  if(b==-1){
+    m->r       = (double *) (m + 1);
+    m->q       = (int    *) MEM_END(m,r);
   }
   else{
-    size_t size = sizeof(atcoord) + q_size + r_size;
-    m = malloc(size);
-    m->n = n;
-    m->r      = (double *) (m + 1);
-    m->bond_r = NULL;
-    m->q      = (int    *) MEM_END(m,r);
-    m->bond_a = NULL;
-    m->bond_flag = -1;
-    m->bond_rl = 0.0;
+    m->r       = (double *) (m + 1);
+    m->bonds.r = (double *) MEM_END(m,r);
+    m->q       = (int    *) MEM_END(m,bonds.r);
+    m->bonds.a = (int    *) MEM_END(m,q);
   }
 
-  memset(m->sym, 0, sizeof(m->sym));
-
+  m->n = n;
+  m->fname = m0->name;
   for(int i=0; i<n; i++){
     m->q[i] = m0->q[i];
     r3cp(m->r+i*3, m0->r+i*3);
   }
-  m->fname = m0->name;
 
   if(geom.bohr){
     vecscal(n*3, m->r, BA);
diff --git a/src/v/bonds.c b/src/v/bonds.c
index 68084e4..a092168 100644
--- a/src/v/bonds.c
+++ b/src/v/bonds.c
@@ -88,8 +88,8 @@ static void bonds_add(bondpars bond, atcoord * ac){
         for(int ii=0; ii<bsize[i]; ii++){
           int k1 = list[bsize_max*i+ii];
 
-          if(ac->bond_rl > 0.0 && ac->bond_a[k1*BONDS_MAX+BONDS_MAX-1] != -1){
-            // at the 1st time ac->bond_rl==0.0
+          if(ac->bonds.rl > 0.0 && ac->bonds.a[k1*BONDS_MAX+BONDS_MAX-1] != -1){
+            // at the 1st time ac->bond->rl==0.0
             if(!warned){
               PRINT_WARN("too many bonds (>= %d)\n", BONDS_MAX);
               warned = 1;
@@ -98,7 +98,7 @@ static void bonds_add(bondpars bond, atcoord * ac){
           }
 
           for(int l=0; l<BONDS_MAX; l++){
-            ac->bond_a[k1*BONDS_MAX+l] = -1;
+            ac->bonds.a[k1*BONDS_MAX+l] = -1;
           }
 
           int nb = 0;
@@ -124,7 +124,7 @@ static void bonds_add(bondpars bond, atcoord * ac){
                     continue;
                   }
                   if(nb<BONDS_MAX){
-                    ac->bond_a[k1*BONDS_MAX+nb] = k2;
+                    ac->bonds.a[k1*BONDS_MAX+nb] = k2;
                     nb++;
                   }
                   else{
@@ -139,10 +139,10 @@ static void bonds_add(bondpars bond, atcoord * ac){
             }
           }
 toomany:
-          qsort(ac->bond_a+k1*BONDS_MAX, nb, sizeof(int), cmpint);
+          qsort(ac->bonds.a+k1*BONDS_MAX, nb, sizeof(int), cmpint);
           for(int l=0; l<nb; l++){
-            int k2 = ac->bond_a[k1*BONDS_MAX+l];
-            ac->bond_r[k1*BONDS_MAX+l] = sqrt(r3d2(ac->r+k1*3, ac->r+k2*3));
+            int k2 = ac->bonds.a[k1*BONDS_MAX+l];
+            ac->bonds.r[k1*BONDS_MAX+l] = sqrt(r3d2(ac->r+k1*3, ac->r+k2*3));
           }
 
         }
@@ -160,32 +160,29 @@ static void bonds_reduce(bondpars bond, atcoord * ac){
     double r1 = getradius(ac->q[k1]);
     int nb = 0;
     for(int j=0; j<BONDS_MAX; j++){
-      int    k2 = ac->bond_a[k1*BONDS_MAX+j];
+      int    k2 = ac->bonds.a[k1*BONDS_MAX+j];
       if(k2==-1) break;
-      double r  = ac->bond_r[k1*BONDS_MAX+j];
+      double r  = ac->bonds.r[k1*BONDS_MAX+j];
       double r2 = getradius(ac->q[k2]);
       if( r < bond.rl*(r1+r2) ){
-        ac->bond_a[k1*BONDS_MAX+nb] = k2;
-        ac->bond_r[k1*BONDS_MAX+nb] = r;
+        ac->bonds.a[k1*BONDS_MAX+nb] = k2;
+        ac->bonds.r[k1*BONDS_MAX+nb] = r;
         nb++;
       }
     }
     for(int j=nb; j<BONDS_MAX; j++){
-      ac->bond_a[k1*BONDS_MAX+j] = -1;
+      ac->bonds.a[k1*BONDS_MAX+j] = -1;
     }
   }
   return;
 }
 
 void bonds_fill(bondpars bond, atcoord * ac){
-  if(bond.rl > ac->bond_rl){
-    bonds_add   (bond, ac);
+  if(ac->bonds.flag){
+    return;
   }
-  else{
-    bonds_reduce(bond, ac);
-  }
-  ac->bond_rl = bond.rl;
-  ac->bond_flag = 1;
+  (bond.rl > ac->bonds.rl) ? bonds_add(bond, ac) : bonds_reduce(bond, ac);
+  ac->bonds.rl = bond.rl;
+  ac->bonds.flag = 1;
   return;
 }
-
diff --git a/src/v/evr.c b/src/v/evr.c
index 4d076c0..04d15ce 100644
--- a/src/v/evr.c
+++ b/src/v/evr.c
@@ -16,7 +16,7 @@ static const double vibration_amplitude = 0.1;
 static void redraw_ac3(object * ent, drawpars * dp){
   atcoord * ac = ent->m[dp->n];
 
-  if(dp->rend.bonds>0 && !ac->bond_flag){
+  if(dp->rend.bonds>0){
     bonds_fill(dp->bond, ac);
   }
 
@@ -43,7 +43,7 @@ static void redraw_vibro(object * ent, drawpars * dp){
   double  * r0 = ent->vib->r0;
   double  * dr = ent->vib->disp + dp->n * m->n*3;
 
-  if(dp->rend.bonds>0 && !m->bond_flag){
+  if(dp->rend.bonds>0){
     bonds_fill(dp->bond, m);
   }
 
@@ -138,7 +138,7 @@ void kp_print2fig(object * ent, drawpars * dp){
 
 static void rl_changed(object * ent, drawpars * dp){
   for(int i=0; i<ent->n; i++){
-    ent->m[i]->bond_flag = 0;
+    ent->m[i]->bonds.flag = 0;
   }
   exp_redraw(ent, dp);
   return;
@@ -304,8 +304,8 @@ static void move_pbc(object * acs, drawpars * dp, int dir, double d){
       mol2cell(r, dp);
     }
     if(dp->rend.bonds>0){
-      acs->m[i]->bond_flag = 0;
-      acs->m[i]->bond_rl *= rl_move_pbc_scale;
+      acs->m[i]->bonds.flag = 0;
+      acs->m[i]->bonds.rl *= rl_move_pbc_scale;
     }
   }
   return;
diff --git a/src/v/headless.c b/src/v/headless.c
index c934486..485ad84 100644
--- a/src/v/headless.c
+++ b/src/v/headless.c
@@ -49,7 +49,7 @@ void run_commands(FILE * f, char * command, drawpars * dp, object * ent){
 
 int headless(drawpars * dp, object * ent){
   atcoord * ac = ent->m[dp->n];
-  if(dp->rend.bonds>0 && !ac->bond_flag){
+  if(dp->rend.bonds>0){
     bonds_fill(dp->bond, ac);
   }
   run_commands(stdin, dp->ui.com, dp, ent);
diff --git a/src/v/v.h b/src/v/v.h
index 4c4edba..6c33107 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -19,24 +19,29 @@ typedef enum {
   OUT,
 } format_t;
 
+typedef struct {
+  int      flag;    // whether bonds are up-to-date. 0: no, 1: yes
+  double   rl;      // the last used bond length scale factor
+  int    * a;       // lists of bonded atoms
+  double * r;       // distances to the bonded atoms
+} bondstr;
+
 typedef struct {
   int      n;            // number of atoms
-  int      bond_flag;    // whether bonds are up-to-date. 0: no, 1: yes, -1: disabled
-  double   bond_rl;      // the last used bond length scale factor
   int    * q;            // charges of atoms
   double * r;            // coordinates of atoms
-  styp   sym;            // point group
-  int    * bond_a;       // lists of bounded atoms
-  double * bond_r;       // distances to the bonded atoms
   const char * fname;    // file name
+
   int nf[2];             // number of molecule in file, file size
+  styp   sym;            // point group
+  bondstr bonds;
 } atcoord;
 
 typedef struct {
-  int      n;
-  double * freq;
-  double * disp;
-  double * r0;
+  int      n;       // number of modes
+  double * freq;    // frequencies
+  double * disp;    // displacements
+  double * r0;      // atom configuration at the central point
 } vibr_t;
 
 typedef struct {

From c5ab180c9c50068229a8e67d81853b89599b923e Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Sun, 15 Mar 2026 15:22:14 +0100
Subject: [PATCH 18/18] Update changelog

---
 .github/CHANGELOG.md | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/CHANGELOG.md b/.github/CHANGELOG.md
index 221c3b3..6d492e8 100644
--- a/.github/CHANGELOG.md
+++ b/.github/CHANGELOG.md
@@ -15,15 +15,17 @@
 * Add CLI option to disable centering of molecules (#14)
 * Disable default rotation wrt inertia axis for z-matrix input and add a CLI option to force it (#14)
 * Read molecules from the standard input
+* Improve data structures and code readability
 
 ### Fixes
 * Exit correctly when window closed (#10)
 * Fix chiral z-matrix input (#14)
 * Fix NaNs when compute dihedrals (#14)
+* Fix the "readagain" (`r`) and "readmore" (`tab`) bugs (#31)
+* Fix z-matrix input with unit=bohr (8554864)
 
 ### Coming in the next version:
 * extended xyz (#16, #17)
-* fix `readmore` bug (#7)
 * high-symmetry determination bugs (#21)
 * how to build on mac