Butane in NVT is working
NPT in progress
fix a bug in UseInitXSstate
add Integrator.cpp
NVE conserved energy, however, potential is not the same as OOPSE-1.0 Step 1 argon in NVE, NVT, NPTi, NPTf and NPTxyz to test integrator Step 2 SSD in NVE to test DLM, dipole, sticky Step 3 Butane in NVE to test Bond Bend Torsion Step 4 EAM Step 5 Shape Step 6 Constraint & Restraint
Dump2Xyz is also working, energy of NVE is not conserved
more missing function get implemented
begin to fix bugs
Fixed a bug in countTokens in StringTokenizer
refine factory pattern to make it initialized correctly
replace misuse of using namespace std in header files
oopse get compiled, still has some linking problem
NVT get built
NVE get built
rename DumpWrite to DumpWriter
add SetForceManager method to integrator
refactory NPT integrator
adding section parsers
remove more useless files
refactory integrator
DUFF is almost done except error checking
adding DUFF parser
remove some junk files
finish DumpReader, DumpWriter.Next Step is LJFF and integrators
more work on SimInfo
another painful day (1) SimCreator, SimInfo, mpiSimulation (2) DumpReader, DumpWriter (InitializeFrom File will be removed) (3) ForceField (at least LJ) and BondType, BendType, TorsionType (4)Integrator (5)oopse.cpp (6)visitors & Dump2XYZ (7)SimpleBuilder (8)Constraint & ZConstraint
adding ForceManager
More to break
mess up ......
Molecule, Atom, DirectionalAtom, RigidBody and StuntDouble classes get compiled
This commit was manufactured by cvs2svn to create branch 'new_design'.
replace old GebericData with new GenericData
change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp
define DEV_ROOT as relative path
change Makefile to relative path
*** empty log message ***
change the #include in source files
Import of OOPSE v. 2.0