git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1652 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-03-20 15:07:44 +00:00
parent ebe2ee9bac
commit 08e197abc7
8 changed files with 13 additions and 2 deletions

View File

@ -70,12 +70,14 @@ void ComputeTempAsphere::init()
fix_dof += modify->fix[i]->dof(igroup);
recount();
tempbias = 0;
tbias = NULL;
if (id_bias) {
tempbias = 1;
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");
tbias = modify->compute[i];
} else tempbias = 0;
}
calculate_inertia();
}

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@ -58,6 +58,8 @@ void ComputeTemp::init()
fix_dof += modify->fix[i]->dof(igroup);
recount();
tempbias = 0;
tbias = NULL;
if (id_bias) {
tempbias = 1;
int i = modify->find_compute(id_bias);

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@ -66,6 +66,7 @@ void ComputeTempCOM::init()
recount();
masstotal = group->mass(igroup);
tbias = NULL;
if (id_bias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");

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@ -73,6 +73,7 @@ void ComputeTempDeform::init()
fix_dof += modify->fix[i]->dof(igroup);
recount();
tbias = NULL;
if (id_bias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");

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@ -67,6 +67,7 @@ void ComputeTempPartial::init()
fix_dof += modify->fix[i]->dof(igroup);
recount();
tbias = NULL;
if (id_bias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");

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@ -132,6 +132,7 @@ void ComputeTempRamp::init()
fix_dof += modify->fix[i]->dof(igroup);
recount();
tbias = NULL;
if (id_bias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");

View File

@ -63,6 +63,7 @@ void ComputeTempRegion::init()
{
dof = 0;
tbias = NULL;
if (id_bias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");

View File

@ -62,12 +62,14 @@ void ComputeTempSphere::init()
fix_dof += modify->fix[i]->dof(igroup);
recount();
tempbias = 0;
tbias = NULL;
if (id_bias) {
tempbias = 1;
int i = modify->find_compute(id_bias);
if (i < 0) error->all("Could not find compute ID for temperature bias");
tbias = modify->compute[i];
} else tempbias = 0;
}
if (atom->mass) {
double *mass = atom->mass;