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Adding bondstyle restart and fixing a few labels

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This commit is contained in:
Joel Thomas Clemmer
2022-02-18 10:22:08 -07:00
parent c17eb14739
commit 5a95b35fb3
5 changed files with 27 additions and 6 deletions
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6
src/BPM/bond_bpm.cpp
View File

@ -157,7 +157,7 @@ void BondBPM::init_style()
void BondBPM::settings(int narg, char **arg)
{
leftover_args.clear();
leftover_iarg.clear();
int iarg = 0;
while (iarg < narg) {
@ -198,7 +198,7 @@ void BondBPM::settings(int narg, char **arg)
overlay_flag = 1;
iarg ++;
} else {
leftover_args.push_back(iarg);
leftover_iarg.push_back(iarg);
iarg ++;
}
}
@ -206,7 +206,7 @@ void BondBPM::settings(int narg, char **arg)
if (id_fix_store_local) {
if (nvalues == 0) error->all(FLERR,
"Bond style bpm/rotational must include at least one value to output");
"Storing local data must include at least one value to output");
memory->create(output_data, nvalues, "bond/bpm:output_data");
int ifix = modify->find_fix(id_fix_store_local);

2
src/BPM/bond_bpm.h
View File

@ -39,7 +39,7 @@ class BondBPM : public Bond {
double max_stretch;
int store_local_freq;
std::vector<int> leftover_args;
std::vector<int> leftover_iarg;
char *id_fix_dummy, *id_fix_dummy2;
char *id_fix_update, *id_fix_bond_history;

2
src/BPM/bond_bpm_rotational.cpp
View File

@ -654,7 +654,7 @@ void BondBPMRotational::settings(int narg, char **arg)
{
BondBPM::settings(narg, arg);
for (int iarg : leftover_args) {
for (int iarg : leftover_iarg) {
error->all(FLERR, "Illegal bond_style command");
}
}

2
src/BPM/bond_bpm_spring.cpp
View File

@ -290,7 +290,7 @@ void BondBPMSpring::settings(int narg, char **arg)
{
BondBPM::settings(narg, arg);
for (int iarg : leftover_args) {
for (int iarg : leftover_iarg) {
error->all(FLERR, "Illegal bond_style command");
}
}

21
src/input.cpp
View File

@ -1318,6 +1318,27 @@ void Input::bond_style()
if (narg < 1) error->all(FLERR,"Illegal bond_style command");
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Bond_style command when no bonds allowed");
if (force->bond) {
std::string style = arg[0];
int match = 0;
if (style == force->bond_style) match = 1;
if (!match && lmp->suffix_enable) {
if (lmp->suffixp)
if (style + "/" + lmp->suffixp == force->bond_style) match = 1;
if (lmp->suffix && !lmp->suffixp)
if (style + "/" + lmp->suffix == force->bond_style) match = 1;
if (lmp->suffix2)
if (style + "/" + lmp->suffix2 == force->bond_style) match = 1;
}
if (match) {
force->bond->settings(narg-1,&arg[1]);
return;
}
}
force->create_bond(arg[0],1);
if (force->bond) force->bond->settings(narg-1,&arg[1]);
}