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direct support for coeff commands

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pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
This commit is contained in:
Jacob Gissinger
2021-01-25 20:08:25 -05:00
parent c7215b54be
commit 5d2e3b3ecb
6 changed files with 80 additions and 23 deletions
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32
src/input.cpp
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@ -659,6 +659,32 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
strcpy(str,str2);
}
/* ----------------------------------------------------------------------
substitute type labels with numeric value
reallocate str to hold expanded version if necessary
if type already starts with a number, do not modify
------------------------------------------------------------------------- */
void Input::readtype(char *&str, int mode)
{
if (isdigit(str[0])) return;
if (!atom->labelmapflag) error->all(FLERR,fmt::format("Invalid type {}",str));
int type,max,max2;
std::string labelstr;
char typechar[256];
labelstr = str;
type = atom->lmap->find(labelstr,mode);
if (type == -1) error->all(FLERR,fmt::format("Invalid type {}",str));
sprintf(typechar,"%d",type);
max = strlen(str) + 1;
max2 = strlen(typechar) + 1;
if (max2 > max) reallocate(str,max,max2);
strcpy(str,typechar);
}
/* ----------------------------------------------------------------------
return number of triple quotes in line
------------------------------------------------------------------------- */
@ -1303,6 +1329,7 @@ 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);
force->angle->coeff(narg,arg);
}
@ -1344,6 +1371,7 @@ 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);
force->bond->coeff(narg,arg);
}
@ -1447,6 +1475,7 @@ 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);
force->dihedral->coeff(narg,arg);
}
@ -1524,6 +1553,7 @@ 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);
force->improper->coeff(narg,arg);
}
@ -1701,6 +1731,8 @@ 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);
force->pair->coeff(narg,arg);
}