- Oct 01, 2018
-
-
carlocamilloni authored
-
Giovanni Bussi authored
-
SilvioPipolo authored
* 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 * Better timing part2 * Fixed problems in Makefiles for regtests * Fixed details from a resolved conflict * Added Makefile for regtests * Deleted tmp directories in regtests * Revert "Deleted tmp directories in regtests" This reverts commit 1fd981329f510c4a6384586a2e4a8eea9dc63353. * Revert "Added Makefile for regtests" This reverts commit 552cb527d4bfbca5e061a158ee7a9863c5cecd33. * Reverted commit and Makefile added * using the "serial" path for distance tests. This fixes the MPI errors in regtests * Fixed problems in regtests with debug flags for compiler * PIV.cpp astyled
-
Giovanni Bussi authored
Not used yet, but we can use it to throw different exception types.
-
- Sep 28, 2018
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
this makes the link visible also when browsing with a mobile
-
Giovanni Bussi authored
-
Giovanni Bussi authored
Not used now, but might be used in the future to better translate exceptions.
-
- Sep 27, 2018
-
-
Giovanni Bussi authored
When using the C++ interface, this change remaps exception within plumed to a class that inherits from std::runtime_error. This allows them to be catched also from an MD code linked to a different C++ library. I also removed some cpp options, I think it is better to enforce exceptions to be managed in this way.
-
- Sep 25, 2018
-
-
Giovanni Bussi authored
Returned argument should be last.
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Vojtech Spiwok authored
* flying Gaussian added * Update MetaD.cpp Making plumedcheck happy * Update MetaD.cpp Making plumedcheck happy again * Update MetaD.cpp Making plumedcheck finally happy * regtest for flying Gaussian * Update MetaD.cpp Adding flying Gaussian with parallel tempering. * Update MetaD.cpp * Flying Gaussian with Parallel tempering * Added PT to FG * PT for FG * PT for FG * PT for FG * pokus * Making patch to know from plumed.dat * Make patch know from plumed.dat * Make patch know from plumed.dat * Make patch to know from plumed.dat * Update GREX.cpp * Update GREX.cpp * Update PlumedMain.h * Update GREX.cpp * Update GREX.cpp * Update GREX.cpp * Update repl_ex.cpp * PTFG * oprava * blbost * blbost2 * flying gaussian with parallel tempering * PTFG * just Flying Gaussian without PT * just Flying Gaussian without PT 2
-
carlocamilloni authored
-
carlocamilloni authored
-
carlocamilloni authored
-
- Sep 22, 2018
-
-
Giovanni Bussi authored
- expand some macros - order methods
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
- Sep 21, 2018
-
-
Giovanni authored
New Plumed.h file, with more features (see #385)
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
Closes #354
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
Should be more robust when combining different libraries.
-
- Sep 20, 2018
-
-
carlocamilloni authored
-
- Sep 16, 2018
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-