- Jul 29, 2019
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tetsuyamorishita authored
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- 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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- Sep 12, 2018
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SilvioPipolo authored
See #370 cc @silviopipolo Logs are below. Commits affecting the core have been squashed separately. In addition, I fixed namespace name (should be `piv`). ---- PIV metric coupled with PathCV and added input example for doxygen. Line CRYST1 of a PDB file is read and box vectors, axis and angles are computed. Functions are added to get box parameters. Added function getClosePairAtomNumber to get pairs in AtomNumber format for piv construction. Added function set_r0 to set the R_0 value from piv class once the scaling factor has been defined. piv module added Added piv module regtests on distance and derivatives/virial PIV.cpp Astyled Files astyled using plumed astyle solved Travis warnings on non-initialized member variables Solved the R_0 issue without adding any new function in SwitchingFunction.cpp, but by substituting its value in the string read as in PIV.cpp. Fixed format in reading box parmaters (CRYST1) in pdb.cpp Changed the construction of the box vectors from length and angle parameters in pdb.cpp fixed update_piv astyle PIV pic
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- Mar 20, 2017
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Andrew White authored
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