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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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42
src/thermo.cpp
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@ -110,7 +110,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
} else error->all("Illegal thermo style command");
// ptrs, flags, IDs for compute objects thermo may create
// ptrs, flags, IDs for compute objects thermo may use or create
temperature = NULL;
pressure = NULL;
@ -118,10 +118,10 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
rotate_gran = NULL;
index_temp = index_press = index_drot = index_grot = -1;
internal_temp = internal_press = internal_drot = internal_grot = 0;
internal_drot = internal_grot = 0;
id_temp = "thermo_temp";
id_press = "thermo_press";
id_press = "thermo_pressure";
id_drot = "thermo_rotate_dipole";
id_grot = "thermo_rotate_gran";
@ -134,15 +134,8 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
parse_fields(line);
// create the requested compute styles
// temperature and pressure always exist b/c Output class created them
if (index_temp >= 0) {
create_compute(id_temp,"temp",NULL);
internal_temp = 1;
}
if (index_press >= 0) {
create_compute(id_press,"pressure",id_temp);
internal_press = 1;
}
if (index_drot >= 0) {
create_compute(id_drot,"rotate/dipole",NULL);
internal_drot = 1;
@ -181,10 +174,6 @@ Thermo::~Thermo()
// delete Compute classes if thermo created them
if (index_temp >= 0 && internal_temp)
modify->delete_compute(id_compute[index_temp]);
if (index_press >= 0 && internal_press)
modify->delete_compute(id_compute[index_press]);
if (index_drot >= 0 && internal_drot)
modify->delete_compute(id_compute[index_drot]);
if (index_grot >= 0 && internal_grot)
@ -255,7 +244,7 @@ void Thermo::init()
int icompute;
for (i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all("Could not find thermo custom compute ID");
if (icompute < 0) error->all("Could not find thermo compute ID");
computes[i] = modify->compute[icompute];
}
@ -264,7 +253,7 @@ void Thermo::init()
int ifix;
for (i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all("Could not find thermo custom fix ID");
if (ifix < 0) error->all("Could not find thermo fix ID");
fixes[i] = modify->fix[ifix];
}
@ -395,10 +384,6 @@ void Thermo::modify_params(int narg, char **arg)
if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+2 > narg) error->all("Illegal thermo_modify command");
if (index_temp < 0) error->all("Thermo style does not use temp");
if (internal_temp) {
modify->delete_compute(id_compute[index_temp]);
internal_temp = 0;
}
delete [] id_compute[index_temp];
int n = strlen(arg[iarg+1]) + 1;
id_compute[index_temp] = new char[n];
@ -413,26 +398,23 @@ void Thermo::modify_params(int narg, char **arg)
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for thermo pressure is not for group all");
// if pressure being computed by thermo:
// reset id_pre of pressure to new temp ID
// either pressure currently being used by thermo or "thermo_pressure"
if (index_press >= 0) {
icompute = modify->find_compute(id_compute[index_press]);
if (icompute < 0) error->all("Press ID for thermo does not exist");
delete [] modify->compute[icompute]->id_pre;
modify->compute[icompute]->id_pre = new char[n];
strcpy(modify->compute[icompute]->id_pre,arg[iarg+1]);
}
} else icompute = modify->find_compute("thermo_pressure");
delete [] modify->compute[icompute]->id_pre;
modify->compute[icompute]->id_pre = new char[n];
strcpy(modify->compute[icompute]->id_pre,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"press") == 0) {
if (iarg+2 > narg) error->all("Illegal thermo_modify command");
if (index_press < 0) error->all("Thermo style does not use press");
if (internal_press) {
modify->delete_compute(id_compute[index_press]);
internal_press = 0;
}
delete [] id_compute[index_press];
int n = strlen(arg[iarg+1]) + 1;
id_compute[index_press] = new char[n];