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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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10
src/atom_vec.cpp
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@ -1979,12 +1979,10 @@ 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];
@ -2017,8 +2015,6 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
} }
} }
} }
}
fprintf(fp,"\n"); fprintf(fp,"\n");
} }
} }