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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@480 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-04-13 15:23:23 +00:00
parent d15f2ee3b6
commit e9dbae3501
2 changed files with 3 additions and 15 deletions
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16
src/verlet.cpp
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@ -92,14 +92,11 @@ void Verlet::init()
} }
// set flags for what arrays to clear in force_clear() // set flags for what arrays to clear in force_clear()
// need to clear torques if atom_style is dipole // need to clear torques if array exists
// need to clear phia if atom_style is granular
// don't need to clear f_pair if atom_style is only granular (no virial) // don't need to clear f_pair if atom_style is only granular (no virial)
torqueflag = 0; torqueflag = 0;
if (atom->check_style("dipole")) torqueflag = 1; if (atom->torque) torqueflag = 1;
granflag = 0;
if (atom->check_style("granular")) granflag = 1;
pairflag = 1; pairflag = 1;
if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0; if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0;
@ -309,15 +306,6 @@ void Verlet::force_clear(int vflag)
} }
} }
if (granflag) {
double **phia = atom->phia;
for (i = 0; i < nall; i++) {
phia[i][0] = 0.0;
phia[i][1] = 0.0;
phia[i][2] = 0.0;
}
}
// clear f_pair array if using it this timestep to compute virial // clear f_pair array if using it this timestep to compute virial
if (vflag == 2 && pairflag) { if (vflag == 2 && pairflag) {

2
src/verlet.h
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@ -35,7 +35,7 @@ class Verlet : public Integrate {
int *next_fix_virial; // next timestep they need it int *next_fix_virial; // next timestep they need it
int triclinic; // 0 if domain is orthog, 1 if triclinic int triclinic; // 0 if domain is orthog, 1 if triclinic
int pairflag,torqueflag,granflag; // arrays to zero out every step int pairflag,torqueflag; // arrays to zero out every step
int maxpair; // local copies of Update quantities int maxpair; // local copies of Update quantities
double **f_pair; double **f_pair;