source: molecuilder/src/molecule.cpp

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Diff Rev Age Author Log Message
(edit) @12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
(edit) @a83171   15 years FrederikHeber Default molecule name can be set via command line, BUGFIX: …
(edit) @9565ec   15 years FrederikHeber singleton class World introduced, contains only cell_size from class …
(edit) @e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
(edit) @3d4969   16 years FrederikHeber Fixing ticket #18. - each eLog() << Verbose(0) is now followed by …
(edit) @418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
(edit) @4ef101   16 years FrederikHeber LEAKFIX: ReturnFullMatrixForSymmetric() and InverseMatrix() have …
(edit) @543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
(edit) @8bc524   16 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
(edit) @df0520   16 years FrederikHeber Small changes. - VolumeOfConvexEnvelope() - setprecision corrected - …
(edit) @a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
(edit) @94d0ad   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
(edit) @6b937bd   16 years FrederikHeber Huge Refactoring: class atom split up into several inherited classes. …
(edit) @872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
(edit) @7c2f6b   16 years FrederikHeber Complete refactoring of molecule_dynamics.cpp - new small functions: …
(edit) @3efb4a   16 years FrederikHeber Implementing templated iterators done for molecule.cpp - new …
(edit) @17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
(edit) @70b7aa   16 years FrederikHeber used forward declaration to untangle atom and bond declarations, …
(edit) @972706   16 years FrederikHeber molecule::CountElements() changed to use …
(edit) @0cd3b2   16 years FrederikHeber in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
(edit) @567b7f   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
(edit) @8ffe32   16 years FrederikHeber More functions of molecule now use templated iterators. - the …
(edit) @f92d00   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
(add) @dcbdf2   16 years FrederikHeber New function atom::CorrectFactor() and atom::EqualsFather(). - are …
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