ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Handle mass better

Browse Source
This commit is contained in:
Francois-Xavier Coudert
2025-03-27 20:14:29 +01:00
parent dcb844b01b
commit 032c1c39b0
1 changed files with 29 additions and 24 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
src/EXTRA-DUMP/dump_extxyz.cpp
View File

@ -145,6 +145,7 @@ void DumpExtXYZ::pack(tagint *ids)
double **v = atom->v; double **v = atom->v;
double **f = atom->f; double **f = atom->f;
double *mass = atom->mass; double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
m = n = 0; m = n = 0;
@ -166,8 +167,12 @@ void DumpExtXYZ::pack(tagint *ids)
buf[m++] = f[i][2]; buf[m++] = f[i][2];
} }
if (with_mass) { if (with_mass) {
if (rmass) {
buf[m++] = rmass[i];
} else {
buf[m++] = mass[type[i]]; buf[m++] = mass[type[i]];
} }
}
if (ids) ids[n++] = tag[i]; if (ids) ids[n++] = tag[i];
} }