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revert incorrect additions

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This commit is contained in:
Axel Kohlmeyer
2025-06-18 03:35:28 -04:00
parent 210fdb8b98
commit 40d88e9bda
1 changed files with 7 additions and 25 deletions
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32
src/molecule.cpp
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@ -1539,20 +1539,17 @@ void Molecule::from_json(const std::string &molid, const json &moldata)
SET_SHAKE_TYPE(Atom::ANGLE, 2, 3, aoffset);
break;
case 2:
SET_SHAKE_TYPE(Atom::BOND, 0, 1, boffset);
break;
case 3:
SET_SHAKE_TYPE(Atom::BOND, 0, 2, boffset);
SET_SHAKE_TYPE(Atom::BOND, 1, 2, boffset);
break;
case 3:
case 4:
SET_SHAKE_TYPE(Atom::BOND, 0, 3, boffset);
SET_SHAKE_TYPE(Atom::BOND, 1, 3, boffset);
SET_SHAKE_TYPE(Atom::BOND, 2, 3, boffset);
break;
case 4:
SET_SHAKE_TYPE(Atom::BOND, 0, 4, boffset);
SET_SHAKE_TYPE(Atom::BOND, 1, 4, boffset);
SET_SHAKE_TYPE(Atom::BOND, 2, 4, boffset);
SET_SHAKE_TYPE(Atom::BOND, 3, 4, boffset);
break;
case 0:
break;
default:
@ -3262,12 +3259,7 @@ void Molecule::shaketype_read(char *line)
shake_type[iatom][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
delete[] subst;
subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp);
if (subst) values[2] = subst;
shake_type[iatom][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
delete[] subst;
nwant = 3;
nwant = 2;
break;
case 3:
@ -3281,12 +3273,7 @@ void Molecule::shaketype_read(char *line)
shake_type[iatom][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
delete[] subst;
subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
if (subst) values[3] = subst;
shake_type[iatom][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset);
delete[] subst;
nwant = 4;
nwant = 3;
break;
case 4:
@ -3305,12 +3292,7 @@ void Molecule::shaketype_read(char *line)
shake_type[iatom][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset);
delete[] subst;
subst = utils::expand_type(FLERR, values[4], Atom::BOND, lmp);
if (subst) values[4] = subst;
shake_type[iatom][3] = utils::inumeric(FLERR, values[4], false, lmp) + ((subst) ? 0 : boffset);
delete[] subst;
nwant = 5;
nwant = 4;
break;
case 0: