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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4547 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-20 20:43:41 +00:00
parent 52070e6fce
commit 5450680d03
17 changed files with 277 additions and 76 deletions
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18
src/min.cpp
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@ -135,10 +135,12 @@ void Min::init()
ev_setup();
// set flags for what arrays to clear in force_clear()
// clear torques if array exists
// need to clear torques,eforce if arrays exists
torqueflag = 0;
if (atom->torque) torqueflag = 1;
if (atom->torque_flag) torqueflag = 1;
eforceflag = 0;
if (atom->eforce_flag) eforceflag = 1;
// orthogonal vs triclinic simulation box
@ -496,6 +498,8 @@ double Min::energy_force(int resetflag)
void Min::force_clear()
{
int i;
// clear global force array
// nall includes ghosts only if either newton flag is set
@ -504,7 +508,7 @@ void Min::force_clear()
else nall = atom->nlocal;
double **f = atom->f;
for (int i = 0; i < nall; i++) {
for (i = 0; i < nall; i++) {
f[i][0] = 0.0;
f[i][1] = 0.0;
f[i][2] = 0.0;
@ -512,12 +516,18 @@ void Min::force_clear()
if (torqueflag) {
double **torque = atom->torque;
for (int i = 0; i < nall; i++) {
for (i = 0; i < nall; i++) {
torque[i][0] = 0.0;
torque[i][1] = 0.0;
torque[i][2] = 0.0;
}
}
if (eforceflag) {
double *eforce = atom->eforce;
for (i = 0; i < nall; i++)
eforce[i] = 0.0;
}
}
/* ----------------------------------------------------------------------