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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-25 17:03:55 +00:00
parent 02adb67715
commit a5f54fa1e2
16 changed files with 160 additions and 144 deletions
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24
src/verlet.cpp
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@ -63,12 +63,12 @@ void Verlet::init()
ev_setup();
// set flags for what arrays to clear in force_clear()
// need to clear torques,eforce if arrays exists
// need to clear torques,erforce if arrays exists
torqueflag = 0;
if (atom->torque_flag) torqueflag = 1;
eforceflag = 0;
if (atom->eforce_flag) eforceflag = 1;
erforceflag = 0;
if (atom->erforce_flag) erforceflag = 1;
// orthogonal vs triclinic simulation box
@ -319,10 +319,10 @@ void Verlet::force_clear()
}
}
if (eforceflag) {
double *eforce = atom->eforce;
if (erforceflag) {
double *erforce = atom->erforce;
for (i = 0; i < nall; i++)
eforce[i] = 0.0;
erforce[i] = 0.0;
}
// neighbor includegroup flag is set
@ -348,10 +348,10 @@ void Verlet::force_clear()
}
}
if (eforceflag) {
double *eforce = atom->eforce;
if (erforceflag) {
double *erforce = atom->erforce;
for (i = 0; i < nall; i++)
eforce[i] = 0.0;
erforce[i] = 0.0;
}
if (force->newton) {
@ -372,10 +372,10 @@ void Verlet::force_clear()
}
}
if (eforceflag) {
double *eforce = atom->eforce;
if (erforceflag) {
double *erforce = atom->erforce;
for (i = atom->nlocal; i < nall; i++)
eforce[i] = 0.0;
erforce[i] = 0.0;
}
}
}