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finalized dump command support for general triclinic

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This commit is contained in:
Steve Plimpton
2023-11-20 12:06:58 -07:00
parent 92b02041cb
commit dfafdff209
11 changed files with 319 additions and 153 deletions
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34
src/dump_custom.cpp
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@ -500,8 +500,8 @@ void DumpCustom::header_binary_triclinic_general(bigint ndump)
fwrite(&update->ntimestep,sizeof(bigint),1,fp);
fwrite(&ndump,sizeof(bigint),1,fp);
int general_tri = 2;
fwrite(&general_tri,sizeof(int),1,fp);
int triclinic_general_flag = 2;
fwrite(&triclinic_general_flag,sizeof(int),1,fp);
fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
fwrite(domain->avec,3*sizeof(double),1,fp);
fwrite(domain->bvec,3*sizeof(double),1,fp);
@ -573,9 +573,7 @@ void DumpCustom::header_item_triclinic_general(bigint ndump)
}
if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
"ITEM: NUMBER OF ATOMS\n{}\n",
update->ntimestep, ndump);
fmt::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
"{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
@ -1788,6 +1786,14 @@ int DumpCustom::modify_param(int narg, char **arg)
return 2;
}
if (strcmp(arg[0],"triclinic/general") == 0) {
triclinic_general = 1;
if (triclinic_general && !domain->triclinic_general)
error->all(FLERR,"Dump_modify triclinic/general cannot be used "
"if simulation box is not general triclinic");
return 1;
}
if (strcmp(arg[0],"triclinic/general") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
@ -3350,11 +3356,11 @@ void DumpCustom::pack_tqz(int n)
void DumpCustom::pack_tqx_triclinic_general(int n)
{
double **torque = atom->torque;
double torquetri[3];
double tqtri[3];
for (int i = 0; i < nchoose; i++) {
domain->restricted_to_general_vector(torque[clist[i]],torquetri);
buf[n] = torquetri[0];
domain->restricted_to_general_vector(torque[clist[i]],tqtri);
buf[n] = tqtri[0];
n += size_one;
}
}
@ -3364,11 +3370,11 @@ void DumpCustom::pack_tqx_triclinic_general(int n)
void DumpCustom::pack_tqy_triclinic_general(int n)
{
double **torque = atom->torque;
double torquetri[3];
double tqtri[3];
for (int i = 0; i < nchoose; i++) {
domain->restricted_to_general_vector(torque[clist[i]],torquetri);
buf[n] = torquetri[1];
domain->restricted_to_general_vector(torque[clist[i]],tqtri);
buf[n] = tqtri[1];
n += size_one;
}
}
@ -3378,11 +3384,11 @@ void DumpCustom::pack_tqy_triclinic_general(int n)
void DumpCustom::pack_tqz_triclinic_general(int n)
{
double **torque = atom->torque;
double torquetri[3];
double tqtri[3];
for (int i = 0; i < nchoose; i++) {
domain->restricted_to_general_vector(torque[clist[i]],torquetri);
buf[n] = torquetri[2];
domain->restricted_to_general_vector(torque[clist[i]],tqtri);
buf[n] = tqtri[2];
n += size_one;
}
}