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toward multiple maps

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This commit is contained in:
Jacob Gissinger
2021-01-28 23:44:02 -05:00
parent add904ea4e
commit 797555b5ce
11 changed files with 85 additions and 63 deletions
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18
src/input.cpp
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@ -678,7 +678,7 @@ void Input::readtype(char *&str, int mode)
char typechar[256];
labelstr = str;
type = atom->lmap->find(labelstr,mode);
type = atom->find_label(labelstr,mode);
if (type == -1) error->all(FLERR,fmt::format("Invalid type {}",str));
sprintf(typechar,"%d",type);
@ -1332,7 +1332,7 @@ void Input::angle_coeff()
error->all(FLERR,"Angle_coeff command before angle_style is defined");
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Angle_coeff command when no angles allowed");
readtype(arg[0],atom->lmap->ANGLE);
readtype(arg[0],atom->ANGLE);
force->angle->coeff(narg,arg);
}
@ -1374,7 +1374,7 @@ void Input::bond_coeff()
error->all(FLERR,"Bond_coeff command before bond_style is defined");
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Bond_coeff command when no bonds allowed");
readtype(arg[0],atom->lmap->BOND);
readtype(arg[0],atom->BOND);
force->bond->coeff(narg,arg);
}
@ -1478,7 +1478,7 @@ void Input::dihedral_coeff()
error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
readtype(arg[0],atom->lmap->DIHEDRAL);
readtype(arg[0],atom->DIHEDRAL);
force->dihedral->coeff(narg,arg);
}
@ -1556,7 +1556,7 @@ void Input::improper_coeff()
error->all(FLERR,"Improper_coeff command before improper_style is defined");
if (atom->avec->impropers_allow == 0)
error->all(FLERR,"Improper_coeff command when no impropers allowed");
readtype(arg[0],atom->lmap->IMPROPER);
readtype(arg[0],atom->IMPROPER);
force->improper->coeff(narg,arg);
}
@ -1593,8 +1593,8 @@ void Input::labelmap()
{
if (domain->box_exist == 0)
error->all(FLERR,"Labelmap command before simulation box is defined");
if (!atom->labelmapflag) atom->add_label_map();
atom->lmap->modify_lmap(narg,arg);
if (!atom->labelmapflag) atom->add_label_map("");
atom->lmaps[0]->modify_lmap(narg,arg);
}
/* ---------------------------------------------------------------------- */
@ -1734,8 +1734,8 @@ void Input::pair_coeff()
error->all(FLERR,"Pair_coeff command before simulation box is defined");
if (force->pair == nullptr)
error->all(FLERR,"Pair_coeff command before pair_style is defined");
readtype(arg[0],atom->lmap->ATOM);
readtype(arg[1],atom->lmap->ATOM);
readtype(arg[0],atom->ATOM);
readtype(arg[1],atom->ATOM);
force->pair->coeff(narg,arg);
}