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bond/react restart revision numbers

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This commit is contained in:
Jacob Gissinger
2022-11-11 17:16:37 -05:00
parent 0890bc026e
commit 86172eb75f
2 changed files with 15 additions and 5 deletions
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19
src/REACTION/fix_bond_react.cpp
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@ -4475,6 +4475,7 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf)
void FixBondReact::write_restart(FILE *fp)
{
int revision = 1;
set[0].nreacts = nreacts;
set[0].max_rate_limit_steps = max_rate_limit_steps;
@ -4493,8 +4494,9 @@ void FixBondReact::write_restart(FILE *fp)
}
if (me == 0) {
int size = nreacts*sizeof(Set)+rbufcount*sizeof(int);
int size = nreacts*sizeof(Set)+(rbufcount+1)*sizeof(int);
fwrite(&size,sizeof(int),1,fp);
fwrite(&revision,sizeof(int),1,fp);
fwrite(set,sizeof(Set),nreacts,fp);
if (rbufcount) fwrite(rbuf,sizeof(int),rbufcount,fp);
}
@ -4503,23 +4505,30 @@ void FixBondReact::write_restart(FILE *fp)
/* ----------------------------------------------------------------------
use selected state info from restart file to restart the Fix
bond/react restart format was updated after LAMMPS version 3 Nov 2022
bond/react restart revisions numbers added after LAMMPS version 3 Nov 2022
------------------------------------------------------------------------- */
void FixBondReact::restart(char *buf)
{
int r_nreacts,r_max_rate_limit_steps,ibufcount,n2cpy;
int revision,r_nreacts,r_max_rate_limit_steps,ibufcount,n2cpy;
int **ibuf;
Set *set_restart = (Set *) buf;
if (lmp->restart_ver > utils::date2num("3 Nov 2022")) {
revision = buf[0];
buf++;
} else revision = 0;
r_nreacts = set_restart[0].nreacts;
if (lmp->restart_ver > utils::date2num("3 Nov 2022")) {
if (revision > 0) {
r_max_rate_limit_steps = set_restart[0].max_rate_limit_steps;
ibufcount = r_max_rate_limit_steps*r_nreacts;
memory->create(ibuf,r_max_rate_limit_steps,r_nreacts,"bond/react:ibuf");
memcpy(&ibuf[0][0],&buf[nreacts*sizeof(Set)],sizeof(int)*ibufcount);
n2cpy = r_max_rate_limit_steps;
} else n2cpy = 0;
if (max_rate_limit_steps < n2cpy) n2cpy = max_rate_limit_steps;
for (int i = 0; i < r_nreacts; i++) {
for (int j = 0; j < nreacts; j++) {
@ -4531,7 +4540,7 @@ void FixBondReact::restart(char *buf)
}
}
}
if (lmp->restart_ver > utils::date2num("3 Nov 2022")) memory->destroy(ibuf);
if (revision > 0) memory->destroy(ibuf);
}
/* ----------------------------------------------------------------------