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

save style names alongside the classes when using read_data nocoeff

Browse Source 
this fixes #2673
This commit is contained in:
Axel Kohlmeyer
2021-03-19 10:06:02 -04:00
parent 2e7e5aeac4
commit b9bc226e39
2 changed files with 26 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/neighbor.cpp
View File

@ -1479,7 +1479,8 @@ void Neighbor::print_pairwise_info()
rq = requests[i];
if (rq->pair) {
char *pname = force->pair_match_ptr((Pair *) rq->requestor);
out += fmt::format(" ({}) pair {}",i+1,pname);
if (pname) out += fmt::format(" ({}) pair {}",i+1,pname);
else out += fmt::format(" ({}) pair (none)",i+1);
} else if (rq->fix) {
out += fmt::format(" ({}) fix {}",i+1,((Fix *) rq->requestor)->style);
} else if (rq->compute) {

24
src/read_data.cpp
View File

@ -337,6 +337,12 @@ void ReadData::command(int narg, char **arg)
Dihedral *saved_dihedral = nullptr;
Improper *saved_improper = nullptr;
KSpace *saved_kspace = nullptr;
char *saved_pair_style = nullptr;
char *saved_bond_style = nullptr;
char *saved_angle_style = nullptr;
char *saved_dihedral_style = nullptr;
char *saved_improper_style = nullptr;
char *saved_kspace_style = nullptr;
if (coeffflag == 0) {
char *coeffs[2];
@ -344,33 +350,45 @@ void ReadData::command(int narg, char **arg)
coeffs[1] = (char *) "nocoeff";
saved_pair = force->pair;
saved_pair_style = force->pair_style;
force->pair = nullptr;
force->pair_style = nullptr;
force->create_pair("zero",0);
if (force->pair) force->pair->settings(2,coeffs);
coeffs[0] = coeffs[1];
saved_bond = force->bond;
saved_bond_style = force->bond_style;
force->bond = nullptr;
force->bond_style = nullptr;
force->create_bond("zero",0);
if (force->bond) force->bond->settings(1,coeffs);
saved_angle = force->angle;
saved_angle_style = force->angle_style;
force->angle = nullptr;
force->angle_style = nullptr;
force->create_angle("zero",0);
if (force->angle) force->angle->settings(1,coeffs);
saved_dihedral = force->dihedral;
saved_dihedral_style = force->dihedral_style;
force->dihedral = nullptr;
force->dihedral_style = nullptr;
force->create_dihedral("zero",0);
if (force->dihedral) force->dihedral->settings(1,coeffs);
saved_improper = force->improper;
saved_improper_style = force->improper_style;
force->improper = nullptr;
force->improper_style = nullptr;
force->create_improper("zero",0);
if (force->improper) force->improper->settings(1,coeffs);
saved_kspace = force->kspace;
saved_kspace_style = force->kspace_style;
force->kspace = nullptr;
force->kspace_style = nullptr;
}
// -----------------------------------------------------------------
@ -873,20 +891,26 @@ void ReadData::command(int narg, char **arg)
if (coeffflag == 0) {
if (force->pair) delete force->pair;
force->pair = saved_pair;
force->pair_style = saved_pair_style;
if (force->bond) delete force->bond;
force->bond = saved_bond;
force->bond_style = saved_bond_style;
if (force->angle) delete force->angle;
force->angle = saved_angle;
force->angle_style = saved_angle_style;
if (force->dihedral) delete force->dihedral;
force->dihedral = saved_dihedral;
force->dihedral_style = saved_dihedral_style;
if (force->improper) delete force->improper;
force->improper = saved_improper;
force->improper_style = saved_improper_style;
force->kspace = saved_kspace;
force->kspace_style = saved_kspace_style;
}
// total time