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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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20
src/compute_temp_sphere.cpp
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@ -35,7 +35,7 @@ enum{ROTATE,ALL};
ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 3) error->all("Illegal compute temp/sphere command");
if (narg < 3) error->all(FLERR,"Illegal compute temp/sphere command");
scalar_flag = vector_flag = 1;
size_vector = 6;
@ -50,19 +50,19 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"bias") == 0) {
if (iarg+2 > narg) error->all("Illegal compute temp/sphere command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/sphere command");
tempbias = 1;
int n = strlen(arg[iarg+1]) + 1;
id_bias = new char[n];
strcpy(id_bias,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dof") == 0) {
if (iarg+2 > narg) error->all("Illegal compute temp/sphere command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/sphere command");
if (strcmp(arg[iarg+1],"rotate") == 0) mode = ROTATE;
else if (strcmp(arg[iarg+1],"all") == 0) mode = ALL;
else error->all("Illegal compute temp/sphere command");
else error->all(FLERR,"Illegal compute temp/sphere command");
iarg += 2;
} else error->all("Illegal compute temp/sphere command");
} else error->all(FLERR,"Illegal compute temp/sphere command");
}
vector = new double[6];
@ -70,7 +70,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (!atom->sphere_flag)
error->all("Compute temp/sphere requires atom style sphere");
error->all(FLERR,"Compute temp/sphere requires atom style sphere");
}
/* ---------------------------------------------------------------------- */
@ -87,14 +87,14 @@ void ComputeTempSphere::init()
{
if (tempbias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");
if (i < 0) error->all(FLERR,"Could not find compute ID for temperature bias");
tbias = modify->compute[i];
if (tbias->tempflag == 0)
error->all("Bias compute does not calculate temperature");
error->all(FLERR,"Bias compute does not calculate temperature");
if (tbias->tempbias == 0)
error->all("Bias compute does not calculate a velocity bias");
error->all(FLERR,"Bias compute does not calculate a velocity bias");
if (tbias->igroup != igroup)
error->all("Bias compute group does not match compute group");
error->all(FLERR,"Bias compute group does not match compute group");
tbias->init();
if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2;
else tempbias = 1;