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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2958 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-07-02 18:01:55 +00:00
parent cdd4c56296
commit 746690d402
22 changed files with 119 additions and 72 deletions
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16
src/thermo.cpp
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@ -372,23 +372,25 @@ void Thermo::modify_params(int narg, char **arg)
strcpy(id_compute[index_temp],arg[iarg+1]);
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all("Could not find thermo_modify temp ID");
if (icompute < 0)
error->all("Could not find thermo_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Thermo_modify temp ID does not compute temperature");
error->all("Thermo_modify temperature ID does not "
"compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for thermo pressure is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
// either pressure currently being used by thermo or "thermo_press"
if (index_press_scalar >= 0) {
icompute = modify->find_compute(id_compute[index_press_scalar]);
if (icompute < 0) error->all("Press ID for thermo does not exist");
if (icompute < 0) error->all("Pressure ID for thermo does not exist");
} else if (index_press_vector >= 0) {
icompute = modify->find_compute(id_compute[index_press_vector]);
if (icompute < 0) error->all("Press ID for thermo does not exist");
if (icompute < 0) error->all("Pressure ID for thermo does not exist");
} else icompute = modify->find_compute((char *) "thermo_press");
modify->compute[icompute]->reset_extra_compute(arg[iarg+1]);
@ -414,11 +416,11 @@ void Thermo::modify_params(int narg, char **arg)
}
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all("Could not find thermo_modify press ID");
if (icompute < 0) error->all("Could not find thermo_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Thermo_modify press ID does not compute pressure");
error->all("Thermo_modify pressure ID does not compute pressure");
iarg += 2;