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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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8
src/compute_temp_com.cpp
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@ -16,6 +16,7 @@
#include "string.h"
#include "compute_temp_com.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "group.h"
#include "modify.h"
@ -29,9 +30,6 @@ using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
/* ---------------------------------------------------------------------- */
ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) :
@ -86,7 +84,7 @@ double ComputeTempCOM::compute_scalar()
{
double vthermal[3];
invoked |= INVOKED_SCALAR;
invoked_scalar = update->ntimestep;
if (dynamic) masstotal = group->mass(igroup);
group->vcm(igroup,masstotal,vbias);
@ -125,7 +123,7 @@ void ComputeTempCOM::compute_vector()
int i;
double vthermal[3];
invoked |= INVOKED_VECTOR;
invoked_vector = update->ntimestep;
if (dynamic) masstotal = group->mass(igroup);
group->vcm(igroup,masstotal,vbias);