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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11515 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-02-10 20:44:43 +00:00
parent 63c9df46a9
commit 92d0ee3c32
5 changed files with 164 additions and 47 deletions
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39
src/compute_pressure.cpp
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@ -49,16 +49,19 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
// store temperature ID used by pressure computation
// insure it is valid for temperature computation
int n = strlen(arg[3]) + 1;
id_temp = new char[n];
strcpy(id_temp,arg[3]);
if (strcmp(arg[3],"NULL") == 0) id_temp = NULL;
else {
int n = strlen(arg[3]) + 1;
id_temp = new char[n];
strcpy(id_temp,arg[3]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Could not find compute pressure temperature ID");
if (modify->compute[icompute]->tempflag == 0)
error->all(FLERR,
"Compute pressure temperature ID does not compute temperature");
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Could not find compute pressure temperature ID");
if (modify->compute[icompute]->tempflag == 0)
error->all(FLERR,
"Compute pressure temperature ID does not compute temperature");
}
// process optional args
@ -91,6 +94,12 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
}
}
// error check
if (keflag && id_temp == NULL)
error->all(FLERR,"Compute pressure requires temperature ID "
"to include kinetic energy");
vector = new double[6];
nvirial = 0;
vptr = NULL;
@ -116,10 +125,12 @@ void ComputePressure::init()
// set temperature compute, must be done in init()
// fixes could have changed or compute_modify could have changed it
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Could not find compute pressure temperature ID");
temperature = modify->compute[icompute];
if (keflag) {
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Could not find compute pressure temperature ID");
temperature = modify->compute[icompute];
}
// detect contributions to virial
// vptr points to all virial[6] contributions
@ -169,7 +180,7 @@ double ComputePressure::compute_scalar()
if (update->vflag_global != invoked_scalar)
error->all(FLERR,"Virial was not tallied on needed timestep");
// invoke temperature it it hasn't been already
// invoke temperature if it hasn't been already
double t;
if (keflag) {