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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-03 16:22:30 +00:00
parent 92ff097469
commit 9be7620ace
96 changed files with 3347 additions and 3735 deletions
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25
src/fix_npt.cpp
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@ -169,9 +169,10 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
char **newarg = new char*[3];
newarg[0] = id_temp;
newarg[1] = "all";
if (strcmp(style,"npt") == 0) newarg[2] = "temp";
else if (strcmp(style,"npt/asphere") == 0) newarg[2] = "temp/asphere";
newarg[1] = (char *) "all";
if (strcmp(style,"npt") == 0) newarg[2] = (char *) "temp";
else if (strcmp(style,"npt/asphere") == 0)
newarg[2] = (char *) "temp/asphere";
modify->add_compute(3,newarg);
delete [] newarg;
tflag = 1;
@ -187,8 +188,8 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
newarg = new char*[4];
newarg[0] = id_press;
newarg[1] = "all";
newarg[2] = "pressure";
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = id_temp;
modify->add_compute(4,newarg);
delete [] newarg;
@ -240,7 +241,7 @@ void FixNPT::init()
error->all("Cannot use fix npt without per-type mass defined");
// set temperature and pressure ptrs
// set ptemperature only if pressure's id_pre is not id_temp
// set ptemperature only if pressure's id_pre[0] is not id_temp
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix npt does not exist");
@ -250,9 +251,9 @@ void FixNPT::init()
if (icompute < 0) error->all("Press ID for fix npt does not exist");
pressure = modify->compute[icompute];
if (strcmp(id_temp,pressure->id_pre) == 0) ptemperature = NULL;
if (strcmp(id_temp,pressure->id_pre[0]) == 0) ptemperature = NULL;
else {
icompute = modify->find_compute(pressure->id_pre);
icompute = modify->find_compute(pressure->id_pre[0]);
if (icompute < 0)
error->all("Temp ID of press ID for fix npt does not exist");
ptemperature = modify->compute[icompute];
@ -761,13 +762,13 @@ int FixNPT::modify_param(int narg, char **arg)
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for NPT is not for group all");
// reset id_pre of pressure to new temp ID
// reset id_pre[0] of pressure to new temp ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix npt does not exist");
delete [] modify->compute[icompute]->id_pre;
modify->compute[icompute]->id_pre = new char[n];
strcpy(modify->compute[icompute]->id_pre,id_temp);
delete [] modify->compute[icompute]->id_pre[0];
modify->compute[icompute]->id_pre[0] = new char[n];
strcpy(modify->compute[icompute]->id_pre[0],id_temp);
return 2;