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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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13
src/compute_temp_sphere.cpp
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@ -15,6 +15,7 @@
#include "string.h"
#include "compute_temp_sphere.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
@ -24,9 +25,6 @@
using namespace LAMMPS_NS;
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INERTIA 0.4 // moment of inertia for sphere
/* ---------------------------------------------------------------------- */
@ -136,11 +134,10 @@ void ComputeTempSphere::dof_compute()
double ComputeTempSphere::compute_scalar()
{
invoked |= INVOKED_SCALAR;
invoked_scalar = update->ntimestep;
if (tempbias) {
if (!(tbias->invoked & INVOKED_SCALAR))
double tmp = tbias->compute_scalar();
if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
tbias->remove_bias_all();
}
@ -186,10 +183,10 @@ void ComputeTempSphere::compute_vector()
{
int i;
invoked |= INVOKED_VECTOR;
invoked_vector = update->ntimestep;
if (tempbias) {
if (!(tbias->invoked & INVOKED_VECTOR)) tbias->compute_vector();
if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
tbias->remove_bias_all();
}