xemacs has been drafted to perform our indentation services
Changed interface name for SGI Compiler
Added destroy methods for Fortran modules.
Added destroy method to clean up memory
cleaned up memory leak fix
no real changes here, maybe added a space by accident
destory atom type in fortran side
Updates to deallocate object in fortran.
Changes to delete atypes...
fixing of the quadrupoles. look! it's divide by 3 like stone says!
added some stuff to clean out module files during "make clean"
quadrupole interactions should be working with a remaining question of interaction magnitude
Altered signs to fix charge-dipole interactions
Make sure electrostatic_module provides data for reaction_field
constant back to correct value
fixed three typos
first run at charge-quadrupole interactions
added some samples
settled on a unit for quadrupoles
using map to replace link list
added fortran-side support for split dipoles
fixing restraints
fix a bug in SectionParser (lineNo is not updated)
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
new electrostatic module
removed #include lines for outdated charge and dipole interfaces
electrostatic unification project fixed an uninitialized variable in Lennard Jones mixing map
electrostatic unification project
fix compilation problem for g++ 3.4
adding soft potential to LJ Module
reactionfield get fixed
corrected filename collision for EAM on operating systems which are not case sensitive (aka Mac OS X)
remove WATER.cpp
moved Package variable into subdirectory makefiles to speed up the building process
added dummy subroutine to avoid empty unit, synchronized this dummy routine between C and fortran
separating modules and C/Fortran interface subroutines
port to SGI platform
merging new_design branch into OOPSE-2.0
fix another bug in WATER.cpp
fix a bug in WATER.cpp when initializing the new Charge AtomType
Improvements to restraints
Fixed a mixing list bug that slowed down the force loop
Got rid of some write statements
current status of the debugging process
added new classes in progress
Breaky Breaky
fixed useXXX in the entry_plug so that it only is set if the atoms really are in the simulation
Shapes looks like it's working
still debugging
shapes rcut calculator added
fix of setDipoles
forgot to advance lines in the shapeFile
fixed duplicate declaration foo
bug fix
subclass foo
more char* -> string conversion
char* -> string
forcefield refactoring for shapes
Changes to help advance shapes
Changes to Shapes force field reader
Dear god! It runs and conserves energy!
fixey fixey the breakey breakey
fixey fixey
Added un-busticated fortran files and c/Fortran interfaces
Breaky Breaky. Fixey Fixey.
Added newLJtype to lj module.
Added interface for fortran lj module.
fixed a fortran name problem
Fortran/C++ interface de-obfuscation project appears to be complete! Woo hoo!
Fortran/C++ interface de-obfuscation project continues
Fortran/C++ interface de-obfuscation project (It is a very long story)
fixed include
Fortran name cleanup continues
fixing some broken fortran stuff
name sanity on the fortran side
Added correct prototypes for C-fortran interface functions.
Added correct prototypes for C-fortran interface functions.
Added new files for fortran interface.
regressing
working on shapes for portability
working on shapes
move mpiSimulation_module to DarkSide
Started work merging shapes
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