- Dec 17, 2018
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Giovanni Bussi authored
@tetsuyamorishita I merged all your commits into a single one. Notice that I reimplemented the Communicator function that you needed (Max) together with a few others (Min and Prod). See #422
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- Jul 07, 2015
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Gareth Tribello authored
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- Dec 06, 2013
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Gareth Tribello authored
The source code from crystallization allows you to calculate Q4 and Q6 parameters. You can also calculate local Q4 and local Q6 parameters and you create compound collective variables based on the relative orientations of internal vectors in adjacent molecules. Regtests for this functionality are reasonably thorough. Manual is not so great as yet
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- Nov 23, 2012
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Giovanni Bussi authored
All the source code have been moved into subdirectories of src/ Some of these subdirectories are treated in a special manner: src/wrapper contains the wrappers for MD codes src/main contains the main.cpp file src/config contains files generated without compilation, just based on configuration info src/lib is the place where executables and libraries are put at the end src/cltools contains the command line tools src/tools contains plumed tools (reusable classes) src/basic contains PlumedMain, Action hierarchy and other basic stuff src/multicolvar contains MultiColvar stuff src/imd is the interactive MD (still not totally portable). Notice that, to allow easy inclusion of .h files from other modules, I link all the directories in src/ into module directory. In this way it is possible e.g. to write #include "config/PlumedConfig.h" See src/README and src/basic/Makefile to understand how inter-module dependencies are set
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