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

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sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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47
src/compute_angle_local.cpp
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@ -16,6 +16,7 @@
#include "compute_angle_local.h"
#include "atom.h"
#include "atom_vec.h"
#include "molecule.h"
#include "update.h"
#include "domain.h"
#include "force.h"
@ -98,7 +99,7 @@ void ComputeAngleLocal::compute_local()
/* ----------------------------------------------------------------------
count angles and compute angle info on this proc
only count angle once if newton_angle is off
only count if 2nd atom is the one storing the angle
all atoms in interaction must be in group
all atoms in interaction must be known to proc
if angle is deleted (type = 0), do not count
@ -109,20 +110,27 @@ void ComputeAngleLocal::compute_local()
int ComputeAngleLocal::compute_angles(int flag)
{
int i,m,n,atom1,atom2,atom3;
int i,m,n,na,atom1,atom2,atom3,imol,iatom,atype;
tagint tagprev;
double delx1,dely1,delz1,delx2,dely2,delz2;
double rsq1,rsq2,r1,r2,c;
double *tbuf,*ebuf;
double **x = atom->x;
tagint *tag = atom->tag;
int *num_angle = atom->num_angle;
tagint **angle_atom1 = atom->angle_atom1;
tagint **angle_atom2 = atom->angle_atom2;
tagint **angle_atom3 = atom->angle_atom3;
int **angle_type = atom->angle_type;
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) {
@ -141,13 +149,32 @@ int ComputeAngleLocal::compute_angles(int flag)
m = n = 0;
for (atom2 = 0; atom2 < nlocal; atom2++) {
if (!(mask[atom2] & groupbit)) continue;
for (i = 0; i < num_angle[atom2]; i++) {
if (tag[atom2] != angle_atom2[atom2][i]) continue;
atom1 = atom->map(angle_atom1[atom2][i]);
if (molecular == 1) na = num_angle[atom2];
else {
if (molindex[atom2] < 0) continue;
imol = molindex[atom2];
iatom = molatom[atom2];
na = onemols[imol]->num_angle[iatom];
}
for (i = 0; i < na; i++) {
if (molecular == 1) {
if (tag[atom2] != angle_atom2[atom2][i]) continue;
atype = angle_type[atom2][i];
atom1 = atom->map(angle_atom1[atom2][i]);
atom3 = atom->map(angle_atom3[atom2][i]);
} else {
if (tag[atom2] != onemols[imol]->angle_atom2[atom2][i]) continue;
tagprev = tag[atom1] - iatom - 1;
atype = atom->map(onemols[imol]->angle_type[atom2][i]);
atom1 = atom->map(onemols[imol]->angle_atom1[atom2][i]+tagprev);
atom3 = atom->map(onemols[imol]->angle_atom3[atom2][i]+tagprev);
}
if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
atom3 = atom->map(angle_atom3[atom2][i]);
if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
if (angle_type[atom2][i] == 0) continue;
if (atype == 0) continue;
if (flag) {
if (tflag >= 0) {
@ -177,8 +204,8 @@ int ComputeAngleLocal::compute_angles(int flag)
}
if (eflag >= 0) {
if (angle_type[atom2][i] > 0)
ebuf[n] = angle->single(angle_type[atom2][i],atom1,atom2,atom3);
if (atype > 0)
ebuf[n] = angle->single(atype,atom1,atom2,atom3);
else ebuf[n] = 0.0;
}
n += nvalues;