Fixed a bug in Integrator.cpp where it called writeRaw() when useThermInt = false...
Fixed Thermodynamic integration code.
Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration. By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files. Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.
add LARGEFILE_SOURCE64 macro to support large file
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.
add conserved quantity to statWriter fix bug of vector wrapping at NPTi
added define statemewnt to Statwriter and Dumpwriter to handle files larger than 2 gb. commented out some print statements in Zconstraint
Added volume and enthalpy to status file
dt/2 fix in nvt
Many fixes to add extended system
This commit was generated by cvs2svn to compensate for changes in r377, which included commits to RCS files with non-trunk default branches.
New OOPSE Tree
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