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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11375 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-29 15:30:13 +00:00
parent 31ae0b5456
commit fd5e4d67b1
2 changed files with 12 additions and 12 deletions
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22
src/fix_ave_spatial.cpp
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@ -188,7 +188,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"region") == 0) { } else if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
iregion = domain->find_region(arg[iarg+1]); int iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1) if (iregion == -1)
error->all(FLERR,"Region ID for fix ave/spatial does not exist"); error->all(FLERR,"Region ID for fix ave/spatial does not exist");
int n = strlen(arg[iarg+1]) + 1; int n = strlen(arg[iarg+1]) + 1;
@ -434,7 +434,7 @@ void FixAveSpatial::init()
// set and check validity of region // set and check validity of region
if (regionflag) { if (regionflag) {
iregion = domain->find_region(idregion); int iregion = domain->find_region(idregion);
if (iregion == -1) if (iregion == -1)
error->all(FLERR,"Region ID for fix ave/spatial does not exist"); error->all(FLERR,"Region ID for fix ave/spatial does not exist");
region = domain->regions[iregion]; region = domain->regions[iregion];
@ -560,7 +560,7 @@ void FixAveSpatial::end_of_step()
if (which[m] == V) attribute = atom->v; if (which[m] == V) attribute = atom->v;
else attribute = atom->f; else attribute = atom->f;
if (regionflag == 0) { if (!regionflag) {
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) if (mask[i] & groupbit)
values_one[bin[i]][m] += attribute[i][j]; values_one[bin[i]][m] += attribute[i][j];
@ -574,7 +574,7 @@ void FixAveSpatial::end_of_step()
} else if (which[m] == DENSITY_NUMBER) { } else if (which[m] == DENSITY_NUMBER) {
if (regionflag == 0) { if (!regionflag) {
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) if (mask[i] & groupbit)
values_one[bin[i]][m] += 1.0; values_one[bin[i]][m] += 1.0;
@ -591,7 +591,7 @@ void FixAveSpatial::end_of_step()
double *mass = atom->mass; double *mass = atom->mass;
double *rmass = atom->rmass; double *rmass = atom->rmass;
if (regionflag == 0) { if (!regionflag) {
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (rmass) values_one[bin[i]][m] += rmass[i]; if (rmass) values_one[bin[i]][m] += rmass[i];
@ -618,7 +618,7 @@ void FixAveSpatial::end_of_step()
double **array = compute->array_atom; double **array = compute->array_atom;
int jm1 = j - 1; int jm1 = j - 1;
if (regionflag == 0) { if (!regionflag) {
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (j == 0) values_one[bin[i]][m] += vector[i]; if (j == 0) values_one[bin[i]][m] += vector[i];
@ -640,7 +640,7 @@ void FixAveSpatial::end_of_step()
double **array = modify->fix[n]->array_atom; double **array = modify->fix[n]->array_atom;
int jm1 = j - 1; int jm1 = j - 1;
if (regionflag == 0) { if (!regionflag) {
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (j == 0) values_one[bin[i]][m] += vector[i]; if (j == 0) values_one[bin[i]][m] += vector[i];
@ -666,7 +666,7 @@ void FixAveSpatial::end_of_step()
input->variable->compute_atom(n,igroup,varatom,1,0); input->variable->compute_atom(n,igroup,varatom,1,0);
if (regionflag == 0) { if (!regionflag) {
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) if (mask[i] & groupbit)
values_one[bin[i]][m] += varatom[i]; values_one[bin[i]][m] += varatom[i];
@ -988,7 +988,7 @@ void FixAveSpatial::atom2bin1d()
// remap each atom's relevant coord back into box via PBC if necessary // remap each atom's relevant coord back into box via PBC if necessary
// if scaleflag = REDUCED, box coords -> lamda coords // if scaleflag = REDUCED, box coords -> lamda coords
if (regionflag == 0) { if (!regionflag) {
if (scaleflag == REDUCED) domain->x2lamda(nlocal); if (scaleflag == REDUCED) domain->x2lamda(nlocal);
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
@ -1061,7 +1061,7 @@ void FixAveSpatial::atom2bin2d()
// remap each atom's relevant coord back into box via PBC if necessary // remap each atom's relevant coord back into box via PBC if necessary
// if scaleflag = REDUCED, box coords -> lamda coords // if scaleflag = REDUCED, box coords -> lamda coords
if (regionflag == 0) { if (!regionflag) {
if (scaleflag == REDUCED) domain->x2lamda(nlocal); if (scaleflag == REDUCED) domain->x2lamda(nlocal);
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
@ -1162,7 +1162,7 @@ void FixAveSpatial::atom2bin3d()
// remap each atom's relevant coord back into box via PBC if necessary // remap each atom's relevant coord back into box via PBC if necessary
// if scaleflag = REDUCED, box coords -> lamda coords // if scaleflag = REDUCED, box coords -> lamda coords
if (regionflag == 0) { if (!regionflag) {
if (scaleflag == REDUCED) domain->x2lamda(nlocal); if (scaleflag == REDUCED) domain->x2lamda(nlocal);
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {

2
src/fix_ave_spatial.h
View File

@ -41,7 +41,7 @@ class FixAveSpatial : public Fix {
int me,nvalues; int me,nvalues;
int nrepeat,nfreq,irepeat; int nrepeat,nfreq,irepeat;
bigint nvalid; bigint nvalid;
int ndim,normflag,regionflag,iregion,overwrite; int ndim,normflag,regionflag,overwrite;
char *tstring,*sstring,*idregion; char *tstring,*sstring,*idregion;
int *which,*argindex,*value2index; int *which,*argindex,*value2index;
char **ids; char **ids;