ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
Download Patch File Download Diff File Expand all files Collapse all files

40
src/compute_improper_local.cpp
View File

@ -16,6 +16,7 @@
#include "compute_improper_local.h"
#include "atom.h"
#include "atom_vec.h"
#include "molecule.h"
#include "update.h"
#include "domain.h"
#include "force.h"
@ -108,21 +109,28 @@ void ComputeImproperLocal::compute_local()
int ComputeImproperLocal::compute_impropers(int flag)
{
int i,m,n,atom1,atom2,atom3,atom4;
int i,m,n,ni,atom1,atom2,atom3,atom4,imol,iatom;
tagint tagprev;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
double ss1,ss2,ss3,r1,r2,r3,c0,c1,c2,s1,s2;
double s12,c;
double *cbuf;
double **x = atom->x;
tagint *tag = atom->tag;
int *num_improper = atom->num_improper;
tagint **improper_atom1 = atom->improper_atom1;
tagint **improper_atom2 = atom->improper_atom2;
tagint **improper_atom3 = atom->improper_atom3;
tagint **improper_atom4 = atom->improper_atom4;
tagint *tag = atom->tag;
int *mask = atom->mask;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
Molecule **onemols = atom->avec->onemols;
int nlocal = atom->nlocal;
int molecular = atom->molecular;
if (flag) {
if (nvalues == 1) {
@ -136,13 +144,31 @@ int ComputeImproperLocal::compute_impropers(int flag)
m = n = 0;
for (atom2 = 0; atom2 < nlocal; atom2++) {
if (!(mask[atom2] & groupbit)) continue;
for (i = 0; i < num_improper[atom2]; i++) {
if (tag[atom2] != improper_atom2[atom2][i]) continue;
atom1 = atom->map(improper_atom1[atom2][i]);
if (molecular == 1) ni = num_improper[atom2];
else {
if (molindex[atom2] < 0) continue;
imol = molindex[atom2];
iatom = molatom[atom2];
ni = onemols[imol]->num_improper[iatom];
}
for (i = 0; i < ni; i++) {
if (molecular == 1) {
if (tag[atom2] != improper_atom2[atom2][i]) continue;
atom1 = atom->map(improper_atom1[atom2][i]);
atom3 = atom->map(improper_atom3[atom2][i]);
atom4 = atom->map(improper_atom4[atom2][i]);
} else {
if (tag[atom2] != onemols[imol]->improper_atom2[atom2][i]) continue;
tagprev = tag[atom1] - iatom - 1;
atom1 = atom->map(onemols[imol]->improper_atom1[atom2][i]+tagprev);
atom3 = atom->map(onemols[imol]->improper_atom3[atom2][i]+tagprev);
atom4 = atom->map(onemols[imol]->improper_atom4[atom2][i]+tagprev);
}
if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
atom3 = atom->map(improper_atom3[atom2][i]);
if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
atom4 = atom->map(improper_atom4[atom2][i]);
if (atom4 < 0 || !(mask[atom4] & groupbit)) continue;
if (flag) {