Revision history for Perl extension Chemistry::Mol.
0.25 Wed Jun 30 2004
- Fixed Chemistry::File :auto so that it looks in every @INC directory.
- Added internal coordinates for atoms.
- Updated the tutorial a little bit.
0.24 Wed Jun 16 2004
- Mol:: _weaken, sort_atoms, atom_class, bond_class
- Atom:: sprintf, printf, hydrogens, valence
- Added the Chemistry::File::Dumper module.
0.23 Wed May 19 2004
- New methods: Mol::printf, sprintf, charge; Atom::aromatic,
formal_charge; Bond::aromatic
- Fixed POD bug.
0.22 Mon May 17 2004
- Fixed bug in bonds($from)
- Added add_atom_np, add_bond_np, bonds_neighbors
- Fixed another memory leak
- Added Atom::formal_charge
0.21 Thu May 13 2004
- Fixed bug where $/ was undef'ed in a nonlocal way in File.pm.
- Added formula parser contributed by Brent Gregersen.
- Added %j and %% formats to Formula.pm.
0.20 Thu May 06 2004
- Use Scalar::Util::weaken to avoid strong cyclic references
and ensure garbage collection.
- New methods for Chemistry::Mol: delete_atom, delete_bond,
clone, combine, separate, distance
- New methods for Chemistry::Atom: angle, dihedral, angle_deg,
dihedral_deg, delete
- New methods for Chemistry::Bond: delete
- Chemistry::Mol can export read_mol
- Chemistry::Atom can export distance, angle, dihedral
0.11 Sun Feb 22 2004
- New methods for Chemistry::Mol: mass, formula, formula_hash
- New methods for Chemistry::Atom: mass
- New module: Chemistry::File::Formula
0.10 Mon Nov 03 2003
- New methods for Chemistry::Atom: distance
- New methods for Chemistry::Obj: del_attr
- New subroutines for Chemistry::Mol: read_mol, register_format
- New class method for Mol, Atom, and Bond: reset_id
- Incompatible changes:
- Changed File I/O API. It should be more stable now, but it's
certainly not frozen yet.
- Chemistry::Mol->atoms() and bonds() now use 1-based indexing
instead of zero-based.
- Now Chemistry::Obj overloads cmp instead of ==. Note that this
overloading behavior was undocumented, so it shouldn't cause a
problem.
0.06 Fri Sep 26 2003
- New methods for Chemistry::Mol
- atoms()
- bonds()
- by_id()
- atoms_by_name()
0.05 Tue Sep 23 2003
- First release