diff --git a/source/api_cc/include/AtomMap.h b/source/api_cc/include/AtomMap.h index 90b53b3281..0da2eefdcb 100644 --- a/source/api_cc/include/AtomMap.h +++ b/source/api_cc/include/AtomMap.h @@ -2,8 +2,6 @@ #include -// using namespace std; - namespace deepmd { class AtomMap { public: diff --git a/source/api_cc/include/version.h.in b/source/api_cc/include/version.h.in index fa5e358f0b..c6bf6cf491 100644 --- a/source/api_cc/include/version.h.in +++ b/source/api_cc/include/version.h.in @@ -1,8 +1,6 @@ #pragma once #include -// using namespace std; - const std::string global_install_prefix="@CMAKE_INSTALL_PREFIX@"; const std::string global_git_summ="@GIT_SUMM@"; diff --git a/source/ipi/include/Convert.h b/source/ipi/include/Convert.h index f116cc61e9..199498cc7b 100644 --- a/source/ipi/include/Convert.h +++ b/source/ipi/include/Convert.h @@ -4,8 +4,6 @@ #include #include -// using namespace std; - template class Convert { public: diff --git a/source/ipi/include/XyzFileManager.h b/source/ipi/include/XyzFileManager.h index aa50e76461..fa27592548 100644 --- a/source/ipi/include/XyzFileManager.h +++ b/source/ipi/include/XyzFileManager.h @@ -3,7 +3,6 @@ #include #include -// using namespace std; namespace XyzFileManager { diff --git a/source/lib/include/SimulationRegion_Impl.h b/source/lib/include/SimulationRegion_Impl.h index 8d7807a1e7..c6e34b27c4 100644 --- a/source/lib/include/SimulationRegion_Impl.h +++ b/source/lib/include/SimulationRegion_Impl.h @@ -10,8 +10,6 @@ #include "errors.h" -// using namespace std; - template SimulationRegion::~SimulationRegion() {} diff --git a/source/md/include/AdWeight.h b/source/md/include/AdWeight.h index e43896e3f9..fffd549fef 100644 --- a/source/md/include/AdWeight.h +++ b/source/md/include/AdWeight.h @@ -2,8 +2,6 @@ #include -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -13,29 +11,29 @@ typedef float VALUETYPE; class AdWeight { public: AdWeight(const VALUETYPE& pl); - virtual void zone_tag(vector& tag, - const vector& coord) const = 0; - virtual void atom_weight(vector& weight, - vector& weight_x, - const vector& coord) const = 0; - virtual vector get_center() const = 0; - void sel_nn_atom(vector& nn_coord, - vector& nn_type, - vector& nn_idx, - vector& nn_tag, - const vector& dcoord, - const vector& dtype) const; - void force_intpl(vector& of, - const vector& dcoord, - const vector& ff_force, - const vector& nn_force, - const vector& nn_idx) const; - void force_intpl(vector& of, - const vector& dcoord, - const vector& ff_bd_force, - const vector& ff_nb_force, - const vector& nn_force, - const vector& nn_idx) const; + virtual void zone_tag(std::vector& tag, + const std::vector& coord) const = 0; + virtual void atom_weight(std::vector& weight, + std::vector& weight_x, + const std::vector& coord) const = 0; + virtual std::vector get_center() const = 0; + void sel_nn_atom(std::vector& nn_coord, + std::vector& nn_type, + std::vector& nn_idx, + std::vector& nn_tag, + const std::vector& dcoord, + const std::vector& dtype) const; + void force_intpl(std::vector& of, + const std::vector& dcoord, + const std::vector& ff_force, + const std::vector& nn_force, + const std::vector& nn_idx) const; + void force_intpl(std::vector& of, + const std::vector& dcoord, + const std::vector& ff_bd_force, + const std::vector& ff_nb_force, + const std::vector& nn_force, + const std::vector& nn_idx) const; private: VALUETYPE protect_level; @@ -44,19 +42,20 @@ class AdWeight { // slab model, axis x class SlabWeight : public AdWeight { public: - SlabWeight(const vector& box, + SlabWeight(const std::vector& box, const VALUETYPE& rnn, const VALUETYPE& rhy, const VALUETYPE& rc, const VALUETYPE& protect_level = 1e-3); - virtual void zone_tag(vector& tag, const vector& coord) const; - virtual void atom_weight(vector& weight, - vector& weight_x, - const vector& coord) const; - virtual vector get_center() const { return center; } + virtual void zone_tag(std::vector& tag, + const std::vector& coord) const; + virtual void atom_weight(std::vector& weight, + std::vector& weight_x, + const std::vector& coord) const; + virtual std::vector get_center() const { return center; } private: - vector center; + std::vector center; VALUETYPE rnn; VALUETYPE rhy; VALUETYPE rc; diff --git a/source/md/include/Convert.h b/source/md/include/Convert.h index 5f6a50bc34..d5a15d09f1 100644 --- a/source/md/include/Convert.h +++ b/source/md/include/Convert.h @@ -4,38 +4,36 @@ #include #include -using namespace std; - template class Convert { public: - Convert(const vector& atomname, - map& name_type_map, - map& name_mass_map, - map& name_charge_map, + Convert(const std::vector& atomname, + std::map& name_type_map, + std::map& name_mass_map, + std::map& name_charge_map, const bool sort = true); - void gro2nnp(vector& coord, - vector& veloc, - vector& box, - const vector >& posi, - const vector >& velo, - const vector& box_size) const; - void nnp2gro(vector >& posi, - vector >& velo, - vector& box_size, - const vector& coord, - const vector& veloc, - const vector& box) const; - void idx_gro2nnp(vector& out, const vector& in) const; - void idx_nnp2gro(vector& out, const vector& in) const; - const vector& get_type() const { return atype; } - const vector& get_mass() const { return amass; } - const vector& get_charge() const { return acharge; } + void gro2nnp(std::vector& coord, + std::vector& veloc, + std::vector& box, + const std::vector >& posi, + const std::vector >& velo, + const std::vector& box_size) const; + void nnp2gro(std::vector >& posi, + std::vector >& velo, + std::vector& box_size, + const std::vector& coord, + const std::vector& veloc, + const std::vector& box) const; + void idx_gro2nnp(std::vector& out, const std::vector& in) const; + void idx_nnp2gro(std::vector& out, const std::vector& in) const; + const std::vector& get_type() const { return atype; } + const std::vector& get_mass() const { return amass; } + const std::vector& get_charge() const { return acharge; } private: - vector idx_map_nnp2gro; - vector idx_map_gro2nnp; - vector atype; - vector amass; - vector acharge; + std::vector idx_map_nnp2gro; + std::vector idx_map_gro2nnp; + std::vector atype; + std::vector amass; + std::vector acharge; }; diff --git a/source/md/include/Gaussian.h b/source/md/include/Gaussian.h index 80a75af204..e3cdecfad1 100644 --- a/source/md/include/Gaussian.h +++ b/source/md/include/Gaussian.h @@ -5,8 +5,6 @@ #include "RandomGenerator.h" -using namespace std; - class Gaussian { public: void set_seed(unsigned long seed); diff --git a/source/md/include/HarmonicAngle.h b/source/md/include/HarmonicAngle.h index 84ad5d8fd3..84a2558994 100644 --- a/source/md/include/HarmonicAngle.h +++ b/source/md/include/HarmonicAngle.h @@ -4,8 +4,6 @@ #include "SimulationRegion.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -18,12 +16,12 @@ class HarmonicAngle { public: void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& atype, const SimulationRegion& region, - const vector& alist); + const std::vector& alist); private: VALUETYPE ka, tt; diff --git a/source/md/include/HarmonicBond.h b/source/md/include/HarmonicBond.h index 0c7779db55..48751d85b7 100644 --- a/source/md/include/HarmonicBond.h +++ b/source/md/include/HarmonicBond.h @@ -4,8 +4,6 @@ #include "SimulationRegion.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -18,12 +16,12 @@ class HarmonicBond { public: void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& atype, const SimulationRegion& region, - const vector& blist); + const std::vector& blist); private: VALUETYPE kk, bb; diff --git a/source/md/include/Integrator.h b/source/md/include/Integrator.h index 99f720fc51..caefffbac8 100644 --- a/source/md/include/Integrator.h +++ b/source/md/include/Integrator.h @@ -4,7 +4,6 @@ #include "Gaussian.h" #include "UnitManager.h" -using namespace std; template class Integrator { @@ -12,13 +11,13 @@ class Integrator { Integrator() : massConst(UnitManager::IntegratorMassConstant){}; public: - void stepVeloc(vector& vv, - const vector& ff, - const vector& mass, + void stepVeloc(std::vector& vv, + const std::vector& ff, + const std::vector& mass, const double& dt, - const vector& freez = vector()) const; - void stepCoord(vector& rr, - const vector& vv, + const std::vector& freez = std::vector()) const; + void stepCoord(std::vector& rr, + const std::vector& vv, const double& dt) const; private: @@ -34,14 +33,14 @@ class ThermostatLangevin { void reinit(const VALUETYPE T = 300., const VALUETYPE tau = 1., const long long int seed = 0); - void stepOU(vector& vv, - const vector& mass, + void stepOU(std::vector& vv, + const std::vector& mass, const double& dt, - const vector& freez = vector()) const; + const std::vector& freez = std::vector()) const; private: mutable Gaussian gaussian; - string scheme; + std::string scheme; VALUETYPE temperature; VALUETYPE gamma; VALUETYPE sigma; diff --git a/source/md/include/LJInter.h b/source/md/include/LJInter.h index 267a8367d2..b71453b8a0 100644 --- a/source/md/include/LJInter.h +++ b/source/md/include/LJInter.h @@ -4,8 +4,6 @@ #include "SimulationRegion.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -18,12 +16,12 @@ class LJInter { public: void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& atype, const SimulationRegion& region, - const vector >& nlist); + const std::vector >& nlist); private: VALUETYPE c6, c12, rc, rc2, one_over_6, one_over_12, one_over_rc6, diff --git a/source/md/include/LJTab.h b/source/md/include/LJTab.h index 96c8089da0..f56f76510d 100644 --- a/source/md/include/LJTab.h +++ b/source/md/include/LJTab.h @@ -4,8 +4,6 @@ #include "Tabulated.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -18,12 +16,12 @@ class LJTab { public: void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& atype, const SimulationRegion& region, - const vector >& nlist) { + const std::vector >& nlist) { lj_tab.compute(ener, force, virial, coord, atype, region, nlist); }; diff --git a/source/md/include/MaxShift.h b/source/md/include/MaxShift.h index 65971a7037..d940342d91 100644 --- a/source/md/include/MaxShift.h +++ b/source/md/include/MaxShift.h @@ -4,8 +4,6 @@ #include "SimulationRegion.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -14,16 +12,16 @@ typedef float VALUETYPE; class MaxShift { public: - MaxShift(const vector& dcoord, const VALUETYPE& shell); + MaxShift(const std::vector& dcoord, const VALUETYPE& shell); - bool rebuild(const vector& coord, + bool rebuild(const std::vector& coord, const SimulationRegion& region); private: VALUETYPE - max_shift2(const vector& coord, + max_shift2(const std::vector& coord, const SimulationRegion& region); - vector record; + std::vector record; VALUETYPE shell; VALUETYPE max_allow2; }; diff --git a/source/md/include/Statistics.h b/source/md/include/Statistics.h index 5dd6bad3e0..66574dbd66 100644 --- a/source/md/include/Statistics.h +++ b/source/md/include/Statistics.h @@ -3,16 +3,15 @@ #include #include "SimulationRegion.h" -using namespace std; template class Statistics { public: Statistics(const VALUETYPE e_corr = 0, const VALUETYPE p_corr = 0); void record(const VALUETYPE& ener, - const vector& virial, - const vector& veloc, - const vector& mass, + const std::vector& virial, + const std::vector& veloc, + const std::vector& mass, const SimulationRegion& region); public: @@ -24,17 +23,17 @@ class Statistics { double get_epot() const { return r_pot_ener + e_corr; } public: - void print(ostream& os, const int& step, const double time) const; - void print_head(ostream& os) const; + void print(std::ostream& os, const int& step, const double time) const; + void print_head(std::ostream& os) const; private: int natoms; double r_ener; double r_pot_ener; double r_kin_ener; - // vector r_box; + // std::vector r_box; SimulationRegion region; - vector r_vir; + std::vector r_vir; double e_corr; double p_corr; }; diff --git a/source/md/include/TF.h b/source/md/include/TF.h index 7fc1720b87..ac286c89bc 100644 --- a/source/md/include/TF.h +++ b/source/md/include/TF.h @@ -6,8 +6,6 @@ #include "AdWeight.h" #include "common.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -16,16 +14,16 @@ typedef float VALUETYPE; class TF { public: - TF(const string& filename); + TF(const std::string& filename); public: - void apply(vector& force, - const vector& coord, + void apply(std::vector& force, + const std::vector& coord, const AdWeight& weight) const; private: VALUETYPE meas(const VALUETYPE& xx) const; - vector data; + std::vector data; double hh; double xup; }; diff --git a/source/md/include/Tabulated.h b/source/md/include/Tabulated.h index f74eb6354e..4e81cb620e 100644 --- a/source/md/include/Tabulated.h +++ b/source/md/include/Tabulated.h @@ -4,8 +4,6 @@ #include "SimulationRegion.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -17,31 +15,31 @@ class Tabulated { Tabulated(){}; Tabulated(const VALUETYPE rc, const VALUETYPE hh, - const vector& tab); + const std::vector& tab); void reinit(const VALUETYPE rc, const VALUETYPE hh, - const vector& tab); + const std::vector& tab); public: void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& atype, const SimulationRegion& region, - const vector >& nlist); + const std::vector >& nlist); void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& charge, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& charge, + const std::vector& atype, const SimulationRegion& region, - const vector >& nlist); + const std::vector >& nlist); void tb_inner(VALUETYPE& ae, VALUETYPE& af, const VALUETYPE& r2); private: VALUETYPE rc2, hi; - vector data; + std::vector data; void compute_posi(int& idx, VALUETYPE& eps, const VALUETYPE& rr); }; diff --git a/source/md/include/Trajectory.h b/source/md/include/Trajectory.h index 85b73ba9dd..9e773713af 100644 --- a/source/md/include/Trajectory.h +++ b/source/md/include/Trajectory.h @@ -8,8 +8,6 @@ #include "xdrfile/xdrfile_trr.h" #include "xdrfile/xdrfile_xtc.h" -using namespace std; - class XtcSaver { public: XtcSaver() : inited(false), prec(1000){}; @@ -20,8 +18,8 @@ class XtcSaver { public: void save(const int &step, const double &time, - const vector > &frame, - const vector &box); + const std::vector > &frame, + const std::vector &box); private: XDRFILE *xd; @@ -42,10 +40,10 @@ class TrrSaver { public: void save(const int &step, const double &time, - const vector > &ixx, - const vector > &ivv, - const vector > &iff, - const vector &box); + const std::vector > &ixx, + const std::vector > &ivv, + const std::vector > &iff, + const std::vector &box); private: XDRFILE *xd; diff --git a/source/md/include/UnitManager.h b/source/md/include/UnitManager.h index 977505b5ee..f1db76d1a0 100644 --- a/source/md/include/UnitManager.h +++ b/source/md/include/UnitManager.h @@ -1,7 +1,6 @@ #pragma once #include -using namespace std; class UnitManager { protected: @@ -19,8 +18,8 @@ class UnitManager { static double DefaultTableUpperLimit; static double DefaultTableStep; static double DefaultTableExtension; - static void set(const string& name_of_system); + static void set(const std::string& name_of_system); private: - static string unit_names[]; + static std::string unit_names[]; }; diff --git a/source/md/include/XyzFileManager.h b/source/md/include/XyzFileManager.h index 5ffbb847be..2759807190 100644 --- a/source/md/include/XyzFileManager.h +++ b/source/md/include/XyzFileManager.h @@ -2,18 +2,17 @@ #define __XyzFileManager_h_wanghan__ #include -using namespace std; namespace XyzFileManager { -void read(const string& file, - vector& atom_name, - vector >& posi, - vector >& velo, - vector >& forc, - vector& boxsize); +void read(const std::string& file, + std::vector& atom_name, + std::vector >& posi, + std::vector >& velo, + std::vector >& forc, + std::vector& boxsize); -void getBoxSize(const string& name, vector& boxsize); +void getBoxSize(const std::string& name, std::vector& boxsize); }; // namespace XyzFileManager diff --git a/source/md/include/ZM.h b/source/md/include/ZM.h index 1c2647a555..fd83ff0240 100644 --- a/source/md/include/ZM.h +++ b/source/md/include/ZM.h @@ -6,8 +6,6 @@ #include "Tabulated.h" #include "ZMFunctions.h" -using namespace std; - #ifdef HIGH_PREC typedef double VALUETYPE; #else @@ -20,24 +18,24 @@ class ZM { public: void compute(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& charge, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& charge, + const std::vector& atype, const SimulationRegion& region, - const vector >& nlist) { + const std::vector >& nlist) { zm_tab.compute(ener, force, virial, coord, charge, atype, region, nlist); }; void exclude(VALUETYPE& ener, - vector& force, - vector& virial, - const vector& coord, - const vector& charge, - const vector& atype, + std::vector& force, + std::vector& virial, + const std::vector& coord, + const std::vector& charge, + const std::vector& atype, const SimulationRegion& region, - const vector& elist); - VALUETYPE e_corr(const vector& charge) const; + const std::vector& elist); + VALUETYPE e_corr(const std::vector& charge) const; private: Tabulated zm_tab; diff --git a/source/md/include/ZMFunctions.h b/source/md/include/ZMFunctions.h index 9d4206a0a0..755a093ba5 100644 --- a/source/md/include/ZMFunctions.h +++ b/source/md/include/ZMFunctions.h @@ -2,7 +2,6 @@ #define __Functions_h_ZM_wanghan__ #include -using namespace std; namespace ZeroMultipole { double funcV(const double& alpha, const double& r); @@ -14,12 +13,12 @@ double funcD4V(const double& alpha, const double& r); void calCoefficients(const int& ll, const double& alpha, const double& rc, - vector& coeff); + std::vector& coeff); class Potential { double alpha, rc; int ll; - vector coeff; + std::vector coeff; public: Potential(); @@ -31,7 +30,7 @@ class Potential { double mulpotp(const double& rr); public: - double energyCorr(const vector& charges) const; + double energyCorr(const std::vector& charges) const; }; } // namespace ZeroMultipole diff --git a/source/md/include/common.h b/source/md/include/common.h index 54d19880d7..c58b3fa2b3 100644 --- a/source/md/include/common.h +++ b/source/md/include/common.h @@ -3,22 +3,21 @@ #include #include "SimulationRegion.h" -using namespace std; const double b2m_l = 10; const double b2m_e = 1.660539040e-21 / 1.602176621e-19; template void clear(VALUETYPE& ener, - vector& force, - vector& virial) { + std::vector& force, + std::vector& virial) { ener = 0; - fill(force.begin(), force.end(), 0.); - fill(virial.begin(), virial.end(), 0.); + std::fill(force.begin(), force.end(), 0.); + std::fill(virial.begin(), virial.end(), 0.); } template -void normalize_coord(vector& coord, +void normalize_coord(std::vector& coord, const SimulationRegion& region) { int natoms = coord.size() / 3; for (int ii = 0; ii < natoms; ++ii) {