added NPT base class. NPTi is up to date. NPTf is not.
fixed ecr grow in SimInfo fixed conserved quantity in NPT (Still some small bug) NPTi appears very stable.
add conserved quantity to statWriter fix bug of vector wrapping at NPTi
updated the ChangeLog added two new NPT integrators, they still need work.
Changes to autoconf / configure method of configuring OOPSE
added resetTime to the Global namespace. added ability to reset the integrators in the NVT and NPT family.
fix a bug at MPI version of PolicyByMass
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reformmating ZConstraint and fixe bug of error msg printing
Tested MPI version of Z-Constraint Method
Stable ZConstraint with average force substraction strategy
harmonic potential & z-contraint method
added harmonical potential to z-constraint method
added method of moving zconstraint molecules to specified positions
Added Z constraint.
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Bugfix in NPTim, fixes for NPTfm
Checking in changes for NPTim
Fixes for get and set routines in Atom and DirectionalAtom
found a bug. Unit vectors were not being updated
Working on NPTim
working on som integrator bugs
Bunch of 1-d array -> 2-d array stuff
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
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NPTi
Fixes to NVT. Check them!
NPT fix
Most of the integrator and NVT seem to be working now.
NVT additions
slowly converting to new integrator and forcefield names.
Added Teng's parmeters fro the ghost Bend in TraPPE_Ex some work on the integrator. ( incomplete)
added constrainA and constrainB to the Symplectic integrator
currently modifiying Symplectic to become the basic integrator.
added some member variables for position, velocity, etc.
changed how NVT is now derived from Integrator
Added ExtendedSystem infrastructure for NPT and NVT calculations
I have implemeted Molecules everywhere I could remember to. will now attempt to compile.
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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