*** empty log message ***
Fixed a bug in NPTf (vScale was declared in the cpp file in addition to the declaration in Integrator.hpp file)
Dan cleaned up the pressure calculation a bit... Got rid of some unnecessary lines of code in Thermo.cpp
Fixes for stress / pressure tensor by cutoff group
Fixed a bug in calc_charge_charge.F90
change the calculation of pressure tensor
fixed getCOMVel and velocitize at thermo
Fixed a charge bug
new implement of quickLate using visitor and composite pattern
fix whole bunch of bugs :-)
did a merge by hand from the new-templateless branch to the main trunk.
bug Fixes include:
* fixed the switching function from ortho to non-ortho box.
!!!!! THis was responsible for all of the sudden deaths we saw.
* some formating in the string when we write out the extended system state.
* added NPT.cpp to the makefile.in
replace c++ header stuff with more portable c header stuff Also, mod file fixes and portability changes Some fortran changes will need to be reversed.
removed entahlpy from the statwriter and thermo.
cleaned things with gcc -Wall and g++ -Wall
add conserved quantity to statWriter fix bug of vector wrapping at NPTi
updated the ChangeLog added two new NPT integrators, they still need work.
user can setup seed in bass file now, if he does not specify any value for seed, oopse will take the value of seconds of system time as seed
fixed some bugs, Changed entry_plug to info where appropriate
Fixing pressure tensor
fixes to get rid of get_vx and set_vx
fixed some bugs
Bunch of 1-d array -> 2-d array stuff
adding in dan's NPT stuff
NPTi
fixed the bugs introduced by switching the periodic box to a matrix
fixed a bug in symplectic, where presure was only being calculated the first time through.
Added volume and enthalpy to status file
fixes for NPT and NVT
fixes for NVT
dt/2 fix in nvt
Changes to integrate the NVT and NPT ensembles
Many fixes to add extended system
Changes for Extended System
changes for extended system code
fixed some small things with simError.h
Added NVT file (very broken for now)
Changed Readme, added some files
Fixes in MPI force calc and in Trappe_Ex parsing.
fixed the compile time bugs, Source builds and links
I have implemeted Molecules everywhere I could remember to. will now attempt to compile.
Fixes for Parallel thermalization
fixed an mpi include bug in THermo.cpp
Fixed bugs with calculation of potential energy and temperature.
This commit was generated by cvs2svn to compensate for changes in r377, which included commits to RCS files with non-trunk default branches.
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