-
- Downloads
There was an error fetching the commit references. Please try again later.
Added infrastructure for field cvs. In field cv formalism the bias
is an overlap integral between the current field and some reference field ( this can be a sum of fields visited at previous times ala metadynamics ). To test the derivatives of the field I changed calculateNumericalDerivatives this routine can now be passed an ActionWithValue so that you can differentiate objects where something other than a value is passed between Actions. Currently only histogram style field cvs are implemented. Wrote documentation for FIELD keyword and for MOMENT keyword. Also rethought numbered keywords and so changed the keywords class a little bit Changed number of decimal places in tests so that they worked on other computers. Also made test 23 much less expensive Fixed a very persisent bug in field cvs - horay!!!
Showing
- developer-doc/usingDoxygen.txt 1 addition, 1 deletiondeveloper-doc/usingDoxygen.txt
- regtest/rt22/colvar1.reference 5 additions, 5 deletionsregtest/rt22/colvar1.reference
- regtest/rt22/colvar2.reference 5 additions, 5 deletionsregtest/rt22/colvar2.reference
- regtest/rt22/derivatives1.reference 1545 additions, 1545 deletionsregtest/rt22/derivatives1.reference
- regtest/rt22/derivatives2.reference 195 additions, 195 deletionsregtest/rt22/derivatives2.reference
- regtest/rt22/plumed.dat 4 additions, 4 deletionsregtest/rt22/plumed.dat
- regtest/rt23/colvar1.reference 5 additions, 5 deletionsregtest/rt23/colvar1.reference
- regtest/rt23/colvar2.reference 5 additions, 5 deletionsregtest/rt23/colvar2.reference
- regtest/rt23/derivatives1.reference 345 additions, 1545 deletionsregtest/rt23/derivatives1.reference
- regtest/rt23/derivatives2.reference 210 additions, 1545 deletionsregtest/rt23/derivatives2.reference
- regtest/rt23/plumed.dat 8 additions, 8 deletionsregtest/rt23/plumed.dat
- regtest/rt24/Makefile 1 addition, 0 deletionsregtest/rt24/Makefile
- regtest/rt24/config 3 additions, 0 deletionsregtest/rt24/config
- regtest/rt24/derivatives.reference 151 additions, 0 deletionsregtest/rt24/derivatives.reference
- regtest/rt24/field.1.reference 208 additions, 0 deletionsregtest/rt24/field.1.reference
- regtest/rt24/plumed.dat 6 additions, 0 deletionsregtest/rt24/plumed.dat
- regtest/rt24/trajectory.xyz 550 additions, 0 deletionsregtest/rt24/trajectory.xyz
- regtest/rt25/derivatives.reference 195 additions, 195 deletionsregtest/rt25/derivatives.reference
- regtest/rt25/plumed.dat 1 addition, 1 deletionregtest/rt25/plumed.dat
- src/Action.cpp 8 additions, 6 deletionssrc/Action.cpp
Loading
Please register or sign in to comment