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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7399 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-04 00:18:53 +00:00
parent 22e3df9858
commit ab090456b0
3 changed files with 12 additions and 18 deletions
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18
src/thermo.cpp
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@ -249,7 +249,7 @@ void Thermo::init()
for (i = 0; i < nvariable; i++) {
ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0)
error->all(FLERR,"Could not find thermo custom variable name");
error->all(FLERR,"Could not find thermo variable name");
variables[i] = ivariable;
}
@ -295,7 +295,6 @@ void Thermo::compute(int flag)
else normflag = normvalue;
// invoke Compute methods needed for thermo keywords
// which = 0 is global scalar, which = 1 is global vector
for (i = 0; i < ncompute; i++)
if (compute_which[i] == SCALAR) {
@ -440,17 +439,20 @@ void Thermo::modify_params(int narg, char **arg)
error->all(FLERR,"Thermo_modify temperature ID does not "
"compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning(FLERR,"Temperature for thermo pressure is not for group all");
error->warning(FLERR,
"Temperature for thermo pressure is not for group all");
// 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(FLERR,"Pressure ID for thermo does not exist");
if (icompute < 0) error->all(FLERR,
"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(FLERR,"Pressure ID for thermo does not exist");
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
} else icompute = modify->find_compute((char *) "thermo_press");
modify->compute[icompute]->reset_extra_compute_fix(arg[iarg+1]);
@ -476,7 +478,8 @@ void Thermo::modify_params(int narg, char **arg)
}
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all(FLERR,"Could not find thermo_modify pressure ID");
if (icompute < 0) error->all(FLERR,
"Could not find thermo_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
@ -526,7 +529,8 @@ void Thermo::modify_params(int narg, char **arg)
format_bigint_user = new char[n];
char *ptr = strchr(format_int_user,'d');
if (ptr == NULL)
error->all(FLERR,"Thermo_modify int format does not contain d character");
error->all(FLERR,
"Thermo_modify int format does not contain d character");
*ptr = '\0';
sprintf(format_bigint_user,"%s%s%s",format_int_user,
BIGINT_FORMAT,ptr+1);