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bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting

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This commit is contained in:
Steve Plimpton
2016-10-13 16:55:53 -06:00
parent 63e71cd45b
commit 2c8a7a318a
18 changed files with 254 additions and 145 deletions
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60
src/region_intersect.cpp
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@ -91,11 +91,8 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
// for near contacts and touching contacts
cmax = 0;
size_restart = 0;
for (int ilist = 0; ilist < nregion; ilist++){
for (int ilist = 0; ilist < nregion; ilist++)
cmax += regions[list[ilist]]->cmax;
size_restart += regions[list[ilist]]->size_restart;
}
contact = new Contact[cmax];
tmax = 0;
@ -274,6 +271,7 @@ void RegIntersect::pretransform()
regions[list[ilist]]->pretransform();
}
/* ----------------------------------------------------------------------
get translational/angular velocities of all subregions
------------------------------------------------------------------------- */
@ -285,6 +283,19 @@ void RegIntersect::set_velocity()
regions[list[ilist]]->set_velocity();
}
/* ----------------------------------------------------------------------
increment length of restart buffer based on region info
used by restart of fix/wall/gran/region
------------------------------------------------------------------------- */
void RegIntersect::length_restart_string(int& n)
{
n += sizeof(int) + strlen(id)+1 +
sizeof(int) + strlen(style)+1 + sizeof(int);
for (int ilist = 0; ilist < nregion; ilist++)
domain->regions[list[ilist]]->length_restart_string(n);
}
/* ----------------------------------------------------------------------
region writes its current position/angle
needed by fix/wall/gran/region to compute velocity by differencing scheme
@ -292,8 +303,17 @@ void RegIntersect::set_velocity()
void RegIntersect::write_restart(FILE *fp)
{
for (int ilist = 0; ilist < nregion; ilist++)
int sizeid = (strlen(id)+1);
int sizestyle = (strlen(style)+1);
fwrite(&sizeid, sizeof(int), 1, fp);
fwrite(id, 1, sizeid, fp);
fwrite(&sizestyle, sizeof(int), 1, fp);
fwrite(style, 1, sizestyle, fp);
fwrite(&nregion,sizeof(int),1,fp);
for (int ilist = 0; ilist < nregion; ilist++){
domain->regions[list[ilist]]->write_restart(fp);
}
}
/* ----------------------------------------------------------------------
@ -301,11 +321,33 @@ void RegIntersect::write_restart(FILE *fp)
needed by fix/wall/gran/region to compute velocity by differencing scheme
------------------------------------------------------------------------- */
int RegIntersect::restart(char *buf, int n)
int RegIntersect::restart(char *buf, int& n)
{
for (int ilist = 0; ilist < nregion; ilist++)
n = domain->regions[list[ilist]]->restart(buf, n);
return n;
int sizeid = buf[n];
n += sizeof(int);
char *restart_id = new char[sizeid];
for (int i = 0; i < sizeid; i++)
restart_id[i] = buf[n++];
if (strcmp(restart_id,id) != 0) return 0;
int sizestyle = buf[n];
n += sizeof(int);
char *restart_style = new char[sizestyle];
for (int i = 0; i < sizestyle; i++)
restart_style[i] = buf[n++];
if (strcmp(restart_style,style) != 0) return 0;
int restart_nreg = buf[n];
n += sizeof(int);
if (restart_nreg != nregion) return 0;
for (int ilist = 0; ilist < nregion; ilist++){
if (!domain->regions[list[ilist]]->restart(buf, n)){
return 0;
}
}
return 1;
}
/* ----------------------------------------------------------------------