| now prints nbl no longer checks NNnames |
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almost 15 years ago
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| changed *char to const *char, eventually should be changed to strings everywhere |
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almost 15 years ago
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| changed *char to const *char, eventually should be changed to strings everywhere |
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almost 15 years ago
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| added reading & writing of PBCs, connecting vectors now saved more elegantly |
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almost 15 years ago
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| improved check of neighbors across boundary |
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almost 15 years ago
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| added cleanup fct |
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almost 15 years ago
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| added print_nbs, redefined private/protected variables to allow adding specific program options |
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almost 15 years ago
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| added MatchNNnames functionality |
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almost 15 years ago
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| relabeled fcts for clarity |
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almost 15 years ago
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| added rate calculator application |
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almost 15 years ago
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| removed outdated unit test |
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almost 15 years ago
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| qmpair now allows setting of r() qmapplication now reads listcharges both necessities for state saver to function |
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almost 15 years ago
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| crg unit naming corrected, now reads and writes connecting vector r_ij of NBList |
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almost 15 years ago
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| correct order to check for existance of charge unit type |
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almost 15 years ago
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| reinserted state saver functionality |
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almost 15 years ago
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| also copying the name of crgunit |
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almost 15 years ago
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| also copying the name of crgunit |
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almost 15 years ago
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| dirty hack to make qmapplication compile, i.e. commented out state saver usage |
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almost 15 years ago
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| edited qmapplication, added version bla |
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almost 15 years ago
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| Added basic concept for Application class |
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almost 15 years ago
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| checking program options & removing test output |
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almost 15 years ago
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| check program options |
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almost 15 years ago
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| merge with Thorsten |
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almost 15 years ago
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| bug in crgunit generation |
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almost 15 years ago
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| merged with falk |
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almost 15 years ago
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| writing out also energies and Js |
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almost 15 years ago
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| writing out also energies and Js |
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almost 15 years ago
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| writing out also Js |
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almost 15 years ago
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| writing and reading molecules, beads, and nblist |
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almost 15 years ago
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| rate calculation based on nm now, use of unit class where necessary, no more makeSIUnits |
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almost 15 years ago
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