source: molecuilder/src/builder.cpp

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Diff Rev Age Author Log Message
(edit) @c75363   18 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @e936b3   18 years FrederikHeber Velocities were not correctly handled, also not in fragments First … non_adaptive_molecuilder
(edit) @c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @9bd230   18 years FrederikHeber changed config file to first argument again and standard config name …
(edit) @584691   18 years FrederikHeber bugfix in main: without arguments, code would crash due to access of …
(edit) @36b128   18 years FrederikHeber Comply with test again: help and version command options exit at once …
(edit) @f5306f   18 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @a829d1   18 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
(edit) @8129de   18 years FrederikHeber Huge rewrite of initial command line parsing config file argument is …
(add) @a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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