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fixed bug with writing of data file velocities

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This commit is contained in:
Steve Plimpton
2020-01-30 14:27:45 -07:00
parent ccc8f29d60
commit d34f9af291
1 changed files with 30 additions and 34 deletions
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64
src/atom_vec.cpp
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@ -1979,47 +1979,43 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
void *pdata; void *pdata;
for (i = 0; i < n; i++) { for (i = 0; i < n; i++) {
fprintf(fp,TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e\n", fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
(tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);
if (ndata_vel) { j = 1;
j = 4; for (nn = 1; nn < ndata_vel; nn++) {
for (nn = 0; nn < ndata_vel; nn++) { pdata = mdata_vel.pdata[nn];
pdata = mdata_vel.pdata[nn]; datatype = mdata_vel.datatype[nn];
datatype = mdata_vel.datatype[nn]; cols = mdata_vel.cols[nn];
cols = mdata_vel.cols[nn]; if (datatype == DOUBLE) {
if (datatype == DOUBLE) { if (cols == 0) {
if (cols == 0) { double *vec = *((double **) pdata);
double *vec = *((double **) pdata); fprintf(fp," %-1.16e",buf[i][j++]);
} else {
double **array = *((double ***) pdata);
for (m = 0; m < cols; m++)
fprintf(fp," %-1.16e",buf[i][j++]); fprintf(fp," %-1.16e",buf[i][j++]);
} else { }
double **array = *((double ***) pdata); } else if (datatype == INT) {
for (m = 0; m < cols; m++) if (cols == 0) {
fprintf(fp," %-1.16e",buf[i][j++]); int *vec = *((int **) pdata);
} fprintf(fp," %d",(int) ubuf(buf[i][j++]).i);
} else if (datatype == INT) { } else {
if (cols == 0) { int **array = *((int ***) pdata);
int *vec = *((int **) pdata); for (m = 0; m < cols; m++)
fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); fprintf(fp," %d",(int) ubuf(buf[i][j++]).i);
} else { }
int **array = *((int ***) pdata); } else if (datatype == BIGINT) {
for (m = 0; m < cols; m++) if (cols == 0) {
fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); bigint *vec = *((bigint **) pdata);
} fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
} else if (datatype == BIGINT) { } else {
if (cols == 0) { bigint **array = *((bigint ***) pdata);
bigint *vec = *((bigint **) pdata); for (m = 0; m < cols; m++)
fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
} else {
bigint **array = *((bigint ***) pdata);
for (m = 0; m < cols; m++)
fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
}
} }
} }
} }
fprintf(fp,"\n");
fprintf(fp,"\n");
} }
} }