fix atom type ident in Charge and Dipole Module
butane is working now
short range interaction for butane is correct.Still something wrong with long range one
fix a bug in Exclude List
rewind to old copy
What?
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
still have two linking problem
adding qulified name prefix std
replace misuse of using namespace std in header files
begin to fix linking problem
oopse get compiled, still has some linking problem
spell check
except integrator and constraint, other directories get built
refactory AtomType
minor change
minor fix
brains get built
brains get built, io is next
more get fixed
types and primitives get built
change Makefile
add SetForceManager method to integrator
adding section parsers
Adding NumericConstant class
remove some junk files
UreyBradleyBend and GhostBend
more types stuff and Chebyshev Polynomial
add PolynomialBondType, PolynomialBendType, PolynomialTorsionType, HarmonicBendType and CharmmTorsionType. Need to refine the design and add document for them
BondType, BendType and TorsionType
refactory, refactory, refactory
MoleculeCreator forget to create CutoffGroups for free atoms
OOPSE = Object-Obfuscated Parallel Simulation Engine
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
Fix Exclude class etc.
Pain......
ForceFiled get compiled. Still a long way to go ......
mess up ......
adding SimModel(something similar as SimInfo)
Molecule, Atom, DirectionalAtom, RigidBody and StuntDouble classes get compiled
add initial version of Bond, Bend and Torsion.
break, break and break.....
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
change the #include in source files
Import of OOPSE v. 2.0