More work on suttonchen.
removed some test code
forgot to add the screening method header
changing how we deal with summation and screening methods
again, changing how we deal with summation and screening methods
debug stuff for rf removed
Added suppport to atypes for MEAM and sutton-chen
removed some testing code...
fixed a capitalization problem with NPT integrator initialization
nothing
still fixing up wolf...
In process of adding sutton-chen forcefield.
changed the default switching radius to 85% of rcut
reaction field looks to be working now - for charges and dipoles alike
reaction field looks to be working now
added charge-dipole reaction field - don't know if it works...
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF
Fix the other branch of force calculation in Torision.cpp
Still had some globals toUpper problems - these changes should fix those...
fixed an MPI compilation bug in GayBerne
fix an index mismathcing between c and fortran
fixed gb/lj and gb/gb torques and a rotation matrix bug
merged reaction field with electrostatics.F90
Customized StatWriter is working
using notation from Cleaver paper
bugtracking gb
Another bug fix
fix some namespace issues in Globals
changing GB architecture
fix a seg fault when try copy a string to event's err_msg, there are still tons of memory leaking problem in Globals
Change error message in Globals
Constraints for parameters are working now
Add parts for the GayBerne LJ
Adding Parameter Constraint class
added default restraint spring constants into Globals
rewrite Globals
Fix to forceManager to pass potential array to fortran.
Don't remember what we did
simplifying long range potential array
Breaky, Breaky: c-fortran interface now expects an array for pot.
More Change goodness for calculation of potential.
More changes to MPI potential calculations.
Breaky Breaky: Add Support for seperating potential contributions.
Free some variables that weren't freed before.
Design change for nanoRod builder --twinned.
Added code for nanoparticle builder to cvs.
Bug fix, undeclared local variable in MPI.
Fixed MPI bug with Row and Column indexing of groupToGtype. We now have two seperate maps groupToGtypeRow and groupToGypeCol. GroupToGtypeCol is a pointer that is set to groupToGtypeRow in the single processor version.
There is still something wrong with inertia tensor projection
erase output of inertia tensor. There is still something wrong with current implementation.
fix a bug in creating cutoffGroup. When cutoffGroup is turned off, there is a mismatch between group and center of mass array
fix a bug in creating cutoffGroup. When cutoffGroup is turned off, there is a mismatch between group and center of mass array
fixed an annoying mass ratio bug that results in simulation failure with massless particles
maybe some work on wolf
just some random changes when testing
fix a bug in projecting the inertia tensor of directional atom in rigibody into rigidbody's body frame (previous commit is wrong)
fix a bug in projecting the inertia tensor of directional atom in rigibody into rigidbody's body frame
working on wolf
using epsilon instead of 0.0 to avoid divergence in rotation matrix to quaternion transformation
Rotation matrix multiplication order error
tracking down quaternion bug
fix a bug in convert rotation matrix to quaternion
Added define for ifc 7 so derfc is external. Other compilers should treat erfc as intrinsic.
Changed erfc to derfc and declared it to be external to fix issure with ifc7. Hopefully this will not cause a problem with other compilers where derfc is an intrinsic function.
MPI fix for SimHasAtype in simulation module. We needed a seperate receive buffer.
Added support for skinThickness keyword to Globals.
fix a typo in DumpReader
slowdown fixed - now roughly the same speed as the old version when using dipoles energies are now exactly the same between the old version of OOPSE and this version
Fixed "dum-dum" where we ignore the skin thickness and hardcode listSkin to be 1.0. We now get listskin from skin. This will get fixed to where we can manually set skin thickness.
added error function
Removed print statement for angular momentum and inertia tensor from velocitizer.
Removed print statements for remove angular momentum.
Bug fix: If we are not using LJ (say we are using EAM), we probably shouldn't rebuild the LJ mixing map.
DumpReader using pure c++ io
Fixed a defaultCutoff bug (HEMES!)
added check for zlib in configure
adding zlib support for DumpWriter
adding zipstream.hpp
Fixed bugs in reaction field, now it appears as though it really is working...
reaction field seems to work now, still need to do some testing...
Added keywords for compressed dump files.
xlf found a bug that ifc missed...
fixing some summation method issues
fixed a capitalization error
moved a header file around
it builds now, but there are known issues - particularly with reaction field...
some fixes but even more breaking (cutting out the old way to do reaction field)
Working on adding WOLF
Fix a bug in DumpReader in case readFrame is called without calling getNFrames
forgot to add a header
Fixed bug where gtypeMaxCutoff was not initialized after creation. When maxval(gtypeMaxCutoff) was called, the largest random garbage value was returned from the array.
changes to include the coulombicCorrection selector
added in the undamped wolf, in the process of doing the damped wolf
some changes to activate the coulombicCorrection selector
EAM now uses eamlist to lookup eamAtypes instead of assuming a 1-1 correspondence to atypes.
fix to put back calculation of r in do_prepair
fixed a bug in the createMixingMap routine. It should now set doShift correctly
Added nGroupsInRow for mpi build.
Added access to mpi logical variables
bugfix on the grouptype finding algorithm
adding c-side interface to change cutoff Policy
Some bug hunting
Added allocation for gtypeCutoffmap etc..
initialized atomTypeMaxCutoff(i) to zero
wrote createGtypeCutoffMap
made some changes for implementing the wolf potential
updated getEAMCut
added some probably nonfunctional get*cut routines
Added eamType map to atid map.
fixing some of the problems in the interactionHash and gtypeCutoff routines
added fCutoffPolicy.h
breakage in progress
putting spaceballs back where they belong
Complete rewrite of Lennard Jones module
Breaky Breaky BREAKY breaky breaky
In process of re-write for group based cutoff....
fixes in progress
fix a bug which does not update me_i and me_j correctly
Changed cutoffs... Segfaults nicely now...
std::bind2nd is in <functional>
replace c++ style comment in c files
Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.
*** empty log message ***
More breaking and destruction of force code. Does not build at this point...
Breaky breaky!
fixed a bug and ran a simulation
working version of DensityPlot
Changes to remove angular momentum.
Fixed bug in typo in nanorodBuilder.
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
Removed balance from the Darkside (files)
Removed balance from doForces
adding AtomNameVisitor
dding resetIntegrator
adding resetIntegrator
adding DensityPlot into StaticProps
adding SCDOrderParameter into StaticProps
adding AtomNameVisitor to convert atom name to its base name; wrappingvisitor now wrap back to the center of the mass; adding P2OrderParameter into StaticProps
Fix to print pressure tensor.
adding keyword printPressureTensor
NPrT in progress
NPrT in progress
NPAT is working
fix bug in NPAT and NPrT
adding NPAT and NPrT integrators
just some tap changes
Modifications to temper the dipolar strength in the first solvation shell for tap
Modifications to tap. Also correcting changes to the previous merge that were not caught
Fixed merge issues between Kyle and Chris so OOPSE will actually build.
help
added gb
Couple of changes for TAP water. Need to parametrize.
Fixed build issues under ifc7.
More geometry builder changes.
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
Adding support for generic geometry to nanorodbuilder.
More changes to nanoRodBuilder....
Fixed issues with nanoRodBuilder....
Got rid of write statements and am closer to a working shapes
Fixed gcc4 bug...
adding CharClassificationFunctor to fix the locale problem of c++
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
axed because file causes havoc on Mac (capitalization confusion of filenames)
Working on the shapes parser...
fixed the spacing on the banner. Vanity.
Version string in banner (and version numbers in config.h)
xemacs has been drafted to perform our indentation services
Fixed a bug in RigidBodyStamp section of MoLocator
nanorodbuilder now exit's when libCGAL is not present.
fix one more warning message in make_nodes
Changed interface name for SGI Compiler
Change typo in CGAL.
fix some warning messages
added CGAL checks
Added destroy methods for Fortran modules.
Added destroy method to clean up memory
more memory leak are fixed
File not needed for nanoRodBuilder.
fix memory leak in nanorodBuilder and simpleBuilder(forget to delete lattice)
refactory lattice
refactory LatticeFactory and LatticeCreator
refactory LatticeFactory and LatticeCreator
refactory LatticeFactory and LatticeCreator
cleaned up vector_class memory leak fix by deallocating in reverse order of how we allocated. Also migrated MoLocator into utils directory
added lattice directory
added lattice directory, so all of these files are now redundant
cleaned up memory leak fix
no real changes here, maybe added a space by accident
destory atom type in fortran side
Further changes to vector_class destroy function.
Fixed pointer memory leak in vector_class.
Updates to deallocate object in fortran.
minor change to TI output
Changes to delete atypes...
Added code to delete vector.
avoid multiple inherit in basic_ifstrstream
Importing nanoRodBuilder application (may not work yet). ((Doesn't work yet.)) (((May never work....)))
forget to delete prepareVisitor in Dump2XYZ
fixing of the quadrupoles. look! it's divide by 3 like stone says!
change the parameter name in constructors
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
reinitialize buffer_stack_ptr in BASS parser
support '+' and '-' in atom type name;clean the code a little bit
fix a bug in converting rotation matrix to quaternion
fixed the wrapping
LipidTranVisitor should do the wrapping
fix a bug in getting the dimension of histogram
avoid building parallel executable for dump2XYZ, simpleBuilder, staticProps and dynamicProps
Make sure electrostatic_module provides data for reaction_field
constant back to correct value
VelocityVerletIntegrator already deletes and Nullifies restWriter, so Integrator shouldn't do it.
fixed three typos
first run at charge-quadrupole interactions
added some samples
fix a typo in MultipoleAtomTypesSectionParser
pairs inside cutoff group should not be excluded
settled on a unit for quadrupoles
clean up SimInfo; modify the images of SelectionExpression.html
fixed a bug in MPI restraints
adding exclude pairs for rigidbody and cutoff group
fixed a doxygen problem
LinkedList removal project starts now
using map to replace link list
Oops... MPI now builds...
added fortran-side support for split dipoles
fixes to restraints
fixing restraints
minor change
First commit of the new restraints code
adding IndexFinder
fix compilation issue
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
added splitDipole and fixed quadrupole stuff
removed #include lines for outdated charge and dipole interfaces
fixing a strange icc8 bug (we think).
OOPSE_itoa!
Electrostatic Unification Project
Dunno
Using OOPSE_itoa and checking a NULL left over from the LinkedList days
electrostatic unification project fixed an uninitialized variable in Lennard Jones mixing map
electrostatic unification project
Fixing a bug in BitSet.cpp
SPRNG eradication project
Cleaning up config.h.in by adding comments
avoid using const char*(hope can fixed the missing atom type problem)
adding base class of Random Number generator
info_ in Velocitizer is not initialized which causes a seg fault
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble. Refactory random number generator
fixed a file inclusion problem
replace SPRNG by MTRand
fix compilation problem for g++ 3.4
adding OOPSERandNumGen
Making small modifications to allow for use on MPI machines
adding MersenneTwister random number generator
Adding a modified version of MersenneTwister.hpp
adding soft potential to LJ Module
adding basic_teebuf which can operate on multiple stream simutaneously.
reactionfield get fixed
Fix a bug in GofRAngle
Fix for compilation on the Sun
fix for compilation on the Sun
fix problem in sun
adding LipidTransVisitor, GofXyz is working now
Corrected filename collision for EAM on Mac OS X
Updated copyright information
corrected filename collision for EAM on operating systems which are not case sensitive (aka Mac OS X)
more bug get fixed
fix a bug in GofXyz
make processHistogram non-abstrct function
*** empty log message ***
finish GofXyz
change the output format of 2D radial distribution function
forget the const correctness for BitSet
The change of interface of BitSet cause a bug in SelectionEvaluation
return residentMem in byte
fix a bug in writing out the value of cosang
using PhysMem - RSSMem to estimate avaliable memory
change the default bin number
change the suffix of output files;fix the problem of counting in staticProps
fix a bug in BlockSnapshotManager
BlockSnapshotManager is using reference counting now
replace std::make_pair by VariablesType::value_type to make Sun Compiler happy
adding typedef to TokenMap, using TokenMapType::value_type instead of std::make_pair to make Sun compiler happy
bug fix in StaticProps
(1) adding #ifdef __RWSTD to make sun compiler happy (2) fix pair density calculation problem when two selections intersect with each other
cast of NULL to satisfy xlc++
*** empty log message ***
bug fix for null termination
bugfixing residentMem
bugfixes for residentMem on LINUX
added residentMem
modifications to estimate memory in use by other processes autoconf fixes ps syntax checking config.h file cleaning
fix a bug in BlockSnapshotManager.hpp
default length for staticProps is 1/2 smallest length of first frame
fix a bug in VelocityVerletIntegrator : last frame is written twice
begin bug fix
refactory CorrelationFunction
bug fix and start of switch for type of correlation function
fix a bug in calculating bytes per stuntdouble
more fix
fixed a bug in CorrelationFunction
fixed a bug in SimInfo::getCutoff()
maximum length defaults to the cutoff radius
adding Algorithm.hpp
dynamicProps get built
dynamicProps in progress
more work in dynamicProps
adding dynamicProps
adding command line option to DynamicProps
adding command line option for DynamicProps
adding dynamicProps
adding SelectionManager.cpp
adding one more constructor to Snapshot to create customized DataStorage
adding beginSelected, nextSelected method to SelectionManager
adding support for physmem
adding physmem
more work in StaticProps
change the filenames
adding GofRAngle
remove some useless files
staticProps in progress
adding GofR
add getRigidBodyAt function into Molecule class
update help info
support select internal index selection, for example, select DMPC.3
update help info for Dump2XYZ
selection librarys added
adding Makefile
issue commented out in wildcards
forget to reset the pc which cause reevaluate return NULL
fix a bug in determing the global index for rigidbodies
minor change in Bitset
selection library is working
remove SelectionVisitor
IgnoreVisitor and XYZVisitor now use selection library
adding SelectionManager into SimInfo
dump2Xyz now take advantage of selection library
minor change in BitSet
adding missing implementation
half of the selection utility is working need to debug within keyword and atomproperty keyword
selection library get built
fix BitSet
remove some useless files
adding wildcard class; NameFinder is finished
more work in selection library
selection in progress
selection library in progress, except SelectionEvaluator, other files are compiled
adding boost::any
add SelectionCompiler.cpp
Selection in progress
adding selection library
forget to add eorWriter
(1)Cast wrong atom to DirectionalAtom in GhostTorsion (2)get the wrong column of electroframe
fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp
(1) complete section parser's error message (2) add GhostTorsion (3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
fix a bug in loading initial extended system parameters
forget to set maxIterNum_ in NVT
remove WATER.cpp
moved Package variable into subdirectory makefiles to speed up the building process
Fixed publication details in banner
added dummy subroutine to avoid empty unit, synchronized this dummy routine between C and fortran
separating modules and C/Fortran interface subroutines
fixing for gnugetopt
using c library to do conversion instead of using iostream due to a bug in libstdc++(GCC 3.2)
no message
fix a bug in global index
remove include Integrator.hpp in Minimizer
compile getopt and getopt1 if we need to
formatting
port to SGI platform
remove useless debug info
minor fix
LinearVisitor get fixed
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
improved restraints - mpi should work fine
improved restraints
Improvements to restraints
Fixed a mixing list bug that slowed down the force loop
working towards parallel restraints
Commented out some write statements
Got rid of some write statements
Added the linear visitor
current status of the debugging process
added new classes in progress
isLinear and linearAxis are virtual in StuntDouble, but are implemented by DirectionalAtom and RigidBody In StuntDouble, they should return false and "-1" but there should be logic to figure them out in the other two classes
Don't remember what I did
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
More work on StuntDouble, Atom, DirectionalAtom and RigidBody
remove old Vector3d.hpp from application/simpleBuilder
Minor change in next_combination
Done with combination
change documentation of next_combination.hpp
ReplaceWildCard is working
adding replace wildcard function
Minor change
STL next_permutation like next_combination is working
fix of setDipoles
forgot to advance lines in the shapeFile
fixed duplicate declaration foo
Adding Generic TupleMatcher, wild char matching is on the way
Adding Generic Tuple3 and Tuple4
bug fix
subclass foo
more char* -> string conversion
char* -> string
Making ShapeType into a ShapeAtomType, fixing some isXXX
define name collision
forcefield refactoring for shapes
DataStorage passes unit test
Changes to help advance shapes
Changes to Shapes force field reader
Snaphot and SnapshotTestCase in progress
add getArray function to RectMatrix and Vector classes
adding GenericFactory Test Case. GenericFactory now can bed used to creat ForcefieldFactory and IntegratorFactory etc.
more classes get reconstructed
GenericFactory pass unit test
more work in Snapshot
Dear god! It runs and conserves energy!
strDUP not strCOPY
fixey fixey the breakey breakey
fixey fixey
Added un-busticated fortran files and c/Fortran interfaces
More on AtomType and DirectionalAtomType
Adding AtomType
Snapshot and SnapshotManager in progress
Breaky Breaky. Fixey Fixey.
remove some junk files
replace old GebericData with new GenericData
Added newLJtype to lj module.
Added interface for fortran lj module.
GenericData and PropertyMap pass unit test.
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)
Math library pass the unit test
Snapshot and SnapshotManager in design phase
namespace problem prevented linking
fixed include
more fortran name mangling
yet more fortran renaming
Fortran name cleanup continues
fixing some broken fortran stuff
name sanity on the fortran side
except diagonalize(), all of functions in math library pass the test
Added correct prototypes for C-fortran interface functions.
Added correct prototypes for C-fortran interface functions.
more bugs get fixed at math library
Added new files for fortran interface.
regressing
working on shapes for portability
working on shapes
changed around findBegin
more bugs are fixed in Vector class
implement more test cases
more tests on math library
fix some bugs in Quaternion class
Your basic run of the mill real-valued versions of Y_l^m(\theta, \phi)
Working on getting Shapes into OOPSE
Added ShapeType
adding generic factory and vector test case
math library in progress
add quaternion class
fix a bunch of bugs
change const_cast to statc_const
fix a bug in basic_ifstrstream.hpp
fix include
fix incompatible declaration in jacobi
add checkFilename Option
adding basic_ifstrstream
math library in progress
FileReader in progress
Matrix in progress, test in isOrthogonal of SquareMatrix is failed by some reasons
adding PropertyMap class
adding RectMatrix
refactory vector and matrix classes
Remove some Makefile.in
add Vector3d.hpp and Matrix3x3d.hpp
change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp
moved the getopt stuff
more build fixes
Chris doesn't know about the OOPSE-2.0 directory structure yet
made the file reading in restraints more intelligent - no longer gives uninformative seg faults
cleaning up
Cleaning up a bit
move mpiSimulation_module to DarkSide
Started work merging shapes
define DEV_ROOT as relative path
change Makefile to relative path
remove StringUtils.c which cause headache in bulding libutils
change directory structure of application. Every executable file is replaced in seperate directory
move fortran files around to solve dependency problem
*** empty log message ***
add yacc and lex rules
change the #include in source files
Import of OOPSE v. 2.0