Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Binary file modified doc/CpptrajManual.pdf
Binary file not shown.
2 changes: 1 addition & 1 deletion doc/cpptraj.lyx
Original file line number Diff line number Diff line change
Expand Up @@ -31287,7 +31287,7 @@ stfcdiffusion mask <mask> [out <file>] [time <time per frame>]
\end_layout

\begin_layout LyX-Code
[mask2 <mask>] [lower <distance>] [upper <distance>]
[mask2 <mask> [lower <distance>] [upper <distance>]]
\end_layout

\begin_layout LyX-Code
Expand Down
8 changes: 7 additions & 1 deletion src/Action_STFC_Diffusion.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ Action_STFC_Diffusion::Action_STFC_Diffusion() :

void Action_STFC_Diffusion::Help() const {
mprintf("\tmask <mask> [out <file>] [time <time per frame>]\n"
"\t[mask2 <mask>] [lower <distance>] [upper <distance>]\n"
"\t[mask2 <mask> [lower <distance>] [upper <distance>]]\n"
"\t[nwout <file>]) [avout <file>] [distances] [com]\n"
"\t[x|y|z|xy|xz|yz|xyz]\n"
" Calculate diffusion of atoms in <mask>\n");
Expand Down Expand Up @@ -95,6 +95,12 @@ Action::RetType Action_STFC_Diffusion::Init(ArgList& actionArgs, ActionInit& ini
calcType_ = DIST;
// See if imaging is to be performed.
image_.InitImaging( !(actionArgs.hasKey("noimage")) );
} else if (actionArgs.Contains("lower")) {
mprinterr("Error: 'lower' requires 'mask2'\n");
return Action::ERR;
} else if (actionArgs.Contains("upper")) {
mprinterr("Error: 'upper' requires 'mask2'\n");
return Action::ERR;
}

if (calcType_ != DEFAULT)
Expand Down
2 changes: 1 addition & 1 deletion src/DataSet_string.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,7 @@ void DataSet_string::WriteBuffer(CpptrajFile &cbuffer, SizeArray const& pIn) con
cbuffer.Printf(format_.fmt(), "NoData");
else {
// Protect against CpptrajFile buffer overflow.
if (Data_[pIn[0]].size() >= CpptrajFile::BUF_SIZE) {
if (format_.Width() >= (int)CpptrajFile::BUF_SIZE) {
// FIXME: Data sets should not have to worry about spaces in format strings.
if (format_.fmt()[0] == ' ') cbuffer.Printf(" ");
cbuffer.Write(Data_[pIn[0]].c_str(), Data_[pIn[0]].size());
Expand Down
2 changes: 1 addition & 1 deletion src/Version.h
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
* Whenever a number that precedes <revision> is incremented, all subsequent
* numbers should be reset to 0.
*/
#define CPPTRAJ_INTERNAL_VERSION "V4.14.10"
#define CPPTRAJ_INTERNAL_VERSION "V4.14.11"
/// PYTRAJ relies on this
#define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
#endif