source: molecuilder/src/molecules.cpp

Revision Log Mode:


Legend:

Added
Modified
Copied or renamed
Diff Rev Age Author Log Message
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @661288   17 years FrederikHeber Atoms in the fragments in the configs are again ordered as first …
(edit) @e565a8   17 years FrederikHeber removed some output lines (commented-out) mostly in …
(edit) @8efbfc   17 years FrederikHeber FragmentMolecule(): status variable used when checking adjacency file …
(edit) @d982bb   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
(edit) @34d37c   17 years FrederikHeber storing and comparing Adjacency outsourced into two new functions. …
(edit) @2614f83   17 years FrederikHeber FragmentMolecule(): Adjacency store/check and parsing of KeySetFile …
(edit) @16cd31   17 years FrederikHeber AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements …
(edit) @e58fcb7   17 years FrederikHeber FragmentMolecule(): debug messages removed for ADDHYDROGEN
(edit) @da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
(edit) @090299   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Note: See TracRevisionLog for help on using the revision log.