(fd5e4d67) · Commits · 郑智淋 / lammps

src/fix_ave_spatial.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -188,7 +188,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS lmp, int narg, char *arg) :
		iarg += 2;
		} else if (strcmp(arg[iarg],"region") == 0) {
		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)
		error->all(FLERR,"Region ID for fix ave/spatial does not exist");
		int n = strlen(arg[iarg+1]) + 1;
		@@ -434,7 +434,7 @@ void FixAveSpatial::init()
		// set and check validity of region

		if (regionflag) {
		iregion = domain->find_region(idregion);
		int iregion = domain->find_region(idregion);
		if (iregion == -1)
		error->all(FLERR,"Region ID for fix ave/spatial does not exist");
		region = domain->regions[iregion];
		@@ -560,7 +560,7 @@ void FixAveSpatial::end_of_step()
		if (which[m] == V) attribute = atom->v;
		else attribute = atom->f;

		if (regionflag == 0) {
		if (!regionflag) {
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		values_one[bin[i]][m] += attribute[i][j];
		@@ -574,7 +574,7 @@ void FixAveSpatial::end_of_step()

		} else if (which[m] == DENSITY_NUMBER) {

		if (regionflag == 0) {
		if (!regionflag) {
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		values_one[bin[i]][m] += 1.0;
		@@ -591,7 +591,7 @@ void FixAveSpatial::end_of_step()
		double *mass = atom->mass;
		double *rmass = atom->rmass;

		if (regionflag == 0) {
		if (!regionflag) {
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		if (rmass) values_one[bin[i]][m] += rmass[i];
		@@ -618,7 +618,7 @@ void FixAveSpatial::end_of_step()
		double **array = compute->array_atom;
		int jm1 = j - 1;

		if (regionflag == 0) {
		if (!regionflag) {
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		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;
		int jm1 = j - 1;

		if (regionflag == 0) {
		if (!regionflag) {
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		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);

		if (regionflag == 0) {
		if (!regionflag) {
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		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
		// if scaleflag = REDUCED, box coords -> lamda coords

		if (regionflag == 0) {
		if (!regionflag) {
		if (scaleflag == REDUCED) domain->x2lamda(nlocal);
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		@@ -1061,7 +1061,7 @@ void FixAveSpatial::atom2bin2d()
		// remap each atom's relevant coord back into box via PBC if necessary
		// if scaleflag = REDUCED, box coords -> lamda coords

		if (regionflag == 0) {
		if (!regionflag) {
		if (scaleflag == REDUCED) domain->x2lamda(nlocal);
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		@@ -1162,7 +1162,7 @@ void FixAveSpatial::atom2bin3d()
		// remap each atom's relevant coord back into box via PBC if necessary
		// if scaleflag = REDUCED, box coords -> lamda coords

		if (regionflag == 0) {
		if (!regionflag) {
		if (scaleflag == REDUCED) domain->x2lamda(nlocal);
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {

src/fix_ave_spatial.h

+1 −1

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

Admin message