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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1119 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-11-02 20:25:11 +00:00
parent f12471d507
commit 6de4e59a38
28 changed files with 610 additions and 280 deletions
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5
src/compute_pressure.cpp
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@ -36,7 +36,6 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all("Illegal compute pressure command");
if (igroup) error->all("Compute pressure must use group all");
// store temperature ID used by pressure computation
@ -54,10 +53,13 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
if (modify->compute[icompute]->tempflag == 0)
error->all("Compute pressure temp ID does not compute temperature");
// settings
scalar_flag = vector_flag = 1;
size_vector = 6;
extensive = 0;
pressflag = 1;
timeflag = 1;
vector = new double[6];
nvirial = 0;
@ -175,6 +177,7 @@ void ComputePressure::virial_compute(int n)
int i,j;
double v[6],*vcomponent;
invoked = 1;
for (i = 0; i < n; i++) v[i] = 0.0;
// sum contributions to virial from forces and fixes