fix a parsing bug in ElectroStaticAtomTypesSectionParser
NPT in progress
short range interaction for butane is correct.Still something wrong with long range one
fix a bug in Exclude List
fix a bug in filling MolMembership
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
NVE is running
more missing function get implemented
Change interface of SimInfo
begin to fix bugs
oopse get built
still have two linking problem
remove using namespace std in .cpp file
adding qulified name prefix std
replace misuse of using namespace std in header files
oopse get compiled, still has some linking problem
NVE get built
refactory AtomType
io get built, next is integrator
brains get built
brains get built, io is next
fix Thermo
more file get fixed
add SetForceManager method to integrator
refactory NPT integrator
adding section parsers
remove more useless files
remove some junk files
adding ForceFieldFactory and LJFF classes
finish DumpReader, DumpWriter.Next Step is LJFF and integrators
refactory, refactory, refactory
SimCreator and SimInfo are ready for unit test
MoleculeCreator forget to create CutoffGroups for free atoms
OOPSE = Object-Obfuscated Parallel Simulation Engine
add Snapshot.cpp, remove useless mpiSimulation
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
add a configurable StatWriter
mpiSimulation in progress
adding ForceManager
More to break
adding ForceField and TypeContainer classes
Fix Exclude class etc.
Pain......
time to break SimSetup
adding Stats class
Adding SimCreator class(similar as SimSetup)
ForceFiled get compiled. Still a long way to go ......
mess up ......
Adding LocalIndexManager and Migrator. Need unit test
SimModel in progress
adding SimModel(something similar as SimInfo)
Molecule, Atom, DirectionalAtom, RigidBody and StuntDouble classes get compiled
This commit was manufactured by cvs2svn to create branch 'new_design'.
More work on StuntDouble, Atom, DirectionalAtom and RigidBody
char* -> string
forcefield refactoring for shapes
DataStorage passes unit test
Snaphot and SnapshotTestCase in progress
more classes get reconstructed
more work in Snapshot
fixey fixey the breakey breakey
fixey fixey
Snapshot and SnapshotManager in progress
Breaky Breaky. Fixey Fixey.
replace old GebericData with new GenericData
Fortran/C++ interface de-obfuscation project appears to be complete! Woo hoo!
Fortran/C++ interface de-obfuscation project (It is a very long story)
Snapshot and SnapshotManager in design phase
namespace problem prevented linking
fix some bugs in Quaternion class
Cleaning up a bit
define DEV_ROOT as relative path
change Makefile to relative path
move fortran files around to solve dependency problem
*** empty log message ***
change the #include in source files
Import of OOPSE v. 2.0