Changes for version 0.023 - 2015-05-22
- HackaMol::Molecule atomgroups -> groups
- a molecule can now be built from a list of groups. e.g. HackaMol::Molecule->new(groups=>[@groups])
Modules
- HackaMol - HackaMol: Object-Oriented Library for Molecular Hacking
- HackaMol::Angle - Angle class for HackaMol
- HackaMol::Atom - HackaMol Atom Class
- HackaMol::AtomGroup - HackaMol AtomGroup class
- HackaMol::Bond - HackaMol Bond class
- HackaMol::Dihedral - Dihedral Angle class for HackaMol
- HackaMol::Molecule - Molecule class for HackaMol
- HackaMol::PeriodicTable - package for period table data... needs to change
- HackaMol::Roles::AtomGroupRole - Role for a group of atoms
- HackaMol::Roles::BondsAnglesDihedralsRole - Array traits for containers of HackaMol Bonds, Angles, Dihedrals.
- HackaMol::Roles::ExeRole
- HackaMol::Roles::FileFetchRole - Role for using LWP::Simple to fetch files from www
- HackaMol::Roles::MolReadRole - Read files with molecular information
- HackaMol::Roles::NERFRole - Role providing Natural extension reference frame implementation for molecular building
- HackaMol::Roles::NameRole - provides name attribute
- HackaMol::Roles::PathRole
- HackaMol::Roles::PdbRole - PdbRole of lazy attributes for HackaMol atoms
- HackaMol::Roles::PhysVecMVRRole - Provides the core of HackaMol Atom and Molecule classes.
- HackaMol::Roles::QmAtomRole - simple role that provides attributes needed for setting up quantum chemistry calculations
- HackaMol::Roles::QmMolRole - provides attributes needed for quantum chemistry calculations
- HackaMol::Roles::ReadPdbRole - Read files with molecular information
- HackaMol::Roles::ReadPdbqtRole - Read files with molecular information
- HackaMol::Roles::ReadXyzRole - Read files with molecular information
- HackaMol::Roles::ReadZmatRole - Read files with molecular information
Examples
- examples/Analysis/BackBone_Dihedrals.pl
- examples/Analysis/mol_maxdist.pl
- examples/Benchmarks/Atom-MVR-timer.pl
- examples/Benchmarks/MVR.pl
- examples/Benchmarks/Mem.pl
- examples/Cofactor/feheme.pl
- examples/GSSG/GSSG_3DK4.pl
- examples/GSSG/GSSG_GSHgSG.pl
- examples/GSSG/GSSG_rotate.pl
- examples/MCE/README
- examples/MCE/carve_around_ss_mce.pl
- examples/MCE/heavy_mvr.pl
- examples/MolAdjust/readpdb_select_write.pl
- examples/MolAdjust/strip_tip_rename_his.pl
- examples/MolFun/Maximum_distance.pl
- examples/MolFun/Orbit_Protein.pl
- examples/MolFun/README
- examples/MolFun/bin_expand.pl
- examples/MolFun/graphene_roll.pl
- examples/MolFun/loadPDB_transrot.pl
- examples/MolFun/spinning_ball.pl
- examples/MolFun/unfoldBB_mol.pl
- examples/MolFun/unfoldBB_movie.pl
- examples/MolReadPrintWrite/corg09_2xyz.pl
- examples/MolReadPrintWrite/pdbqt_pdb.pl
- examples/MolReadPrintWrite/print_pdb.pl
- examples/MolReadPrintWrite/print_ts.pl
- examples/MolReadPrintWrite/print_xyz.pl
- examples/MolReadPrintWrite/xyz_xyz.pl
- examples/OBabel/AAs_build.pl
- examples/OBabel/Folic_acid.pl
- examples/OBabel/README
- examples/Wonkish/UML.pl
- examples/Wonkish/lazy_attr.pl
- examples/Wonkish/refaddr_mvr.pl
- examples/Wonkish/waterdat.pl
- examples/Zmatrix/H14C6O4N2.zmat
- examples/Zmatrix/quick.zmat
- examples/Zmatrix/valine.zmat
- examples/Zmatrix/zmat.pl
- examples/hackamol_synopsis.pl