--- trunk/OOPSE-2.0/ChangeLog 2004/10/06 21:22:43 1535 +++ trunk/OOPSE-2.0/ChangeLog 2004/10/06 21:27:02 1536 @@ -1,647 +1,48 @@ -2004-07-23 15:31 tim +2004-10-06 16:22 gezelter - * samples/lipid/5x5.bass: modify 5x5.bass + * configure, ac-tools/configure.in, ac-tools/fortran90.m4: cleaning + up build process -2004-07-23 15:25 tim +2004-10-06 14:51 gezelter - * samples/water/tip3p_ice/: 200.in, tp3.bass: [no log message] + * LICENSE, MPIobj/dummy: Cleaning up a bit -2004-07-23 15:18 tim +2004-10-01 16:22 gezelter - * samples/: water/ssde/ssde.bass, argon/500.bass, - argon/argonNVT.bass: [no log message] + * Makefile, ac-tools/aclocal.m4: A few minor build changes -2004-07-23 15:12 tim +2004-09-29 12:57 gezelter - * samples/water/: dimer/two.in, spce/spce.in, ssd/ssd.in, - ssde/ssde.in, tip3p_ice/tp3.in, tip4p/tp4.in: add init files + * configure, ac-tools/configure.in: updates -2004-07-23 15:10 tim +2004-09-29 12:46 tim - * samples/minimizer/: ssdEM.in, tip4p_two.in: add init file + * Makefile: If makefile does not exist, print error message -2004-07-23 15:09 tim +2004-09-29 10:58 gezelter - * samples/argon/: NVT.bass, argonNVT.bass, argonNVT.in: rename - NVT.bass to argonNVT.bass + * Makefile: still working on build process -2004-07-23 15:07 tim +2004-09-28 17:14 gezelter - * samples/lipid/5x5.in: add 5x5.in + * Makefile, configure, ac-tools/configure.in: starting a configure + version -2004-07-23 15:06 tim +2004-09-28 15:43 tim - * samples/alkane/: butane.in, init_butane.eor: add butane.in + * Makefile: [no log message] -2004-07-23 14:57 gezelter +2004-09-23 23:16 gezelter - * libBASS/Globals.cpp, samples/minimizer/ssdEM.bass, - samples/minimizer/tip4p_two.bass: changed minimizer keywords + * AUTHORS, ChangeLog, LICENSE, Makefile, README, configure, + ac-tools/Make.conf.in, ac-tools/aclocal.m4, ac-tools/config.guess, + ac-tools/config.sub, ac-tools/configure.in, ac-tools/fortran90.m4, + ac-tools/install-sh, ac-tools/shtool: Import of OOPSE v. 2.0 -2004-07-23 14:34 gezelter +2004-09-23 23:16 gezelter - * configure, ac-tools/configure.in: fixed typo - -2004-07-23 14:32 gezelter - - * samples/minimizer/Makefile.in: fixed sample makefile - -2004-07-23 14:31 gezelter - - * configure, ac-tools/configure.in, samples/minimizer/Makefile.in, - samples/minimizer/WATER.frc, samples/minimizer/ssdEM.bass, - samples/minimizer/tip4p_two.bass, samples/minimizer/water.mdl: - minimizer sample changes - -2004-07-23 14:15 gezelter - - * configure, ac-tools/configure.in: removed beadLipid - -2004-07-23 14:08 tim - - * samples/Makefile.in: remove beadLipid - -2004-07-23 14:03 chuckv - - * samples/metals/: Au_nanoparticle.eor, - Au_nanoparticle_coreshell_12-20.bass, - Au_nanoparticle_coreshell_12-20.in: Added core-shell nanoparticle - files. - -2004-07-23 13:51 tim - - * samples/water/tip4p/TP4init.in: remove TP4init.in - -2004-07-23 13:50 tim - - * samples/water/tip4p/: Makefile.in, tp4.bass: change init file - name for tip4p and tip3p_ice - -2004-07-23 13:48 tim - - * samples/water/ssde/: Makefile.in, SSDEinit.in: [no log message] - -2004-07-23 13:48 tim - - * samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass: change - init file name for ssd - -2004-07-23 13:46 tim - - * samples/water/spce/: Makefile.in, SPCEinit.in, spce.bass: remove - SPCEInit.in - -2004-07-23 13:45 tim - - * samples/water/dimer/: Makefile.in, two.bass, two.init: change - names for init file - -2004-07-23 13:40 tim - - * samples/lipid/: 5x5.bass, 5x5.eor, Makefile.in, init_5x5.eor: - change init file name in lipid directory - -2004-07-23 13:36 tim - - * samples/argon/init_argon.eor: remove init_argon.eor - -2004-07-23 13:34 tim - - * samples/: alkane/Makefile.in, alkane/butane.bass, - alkane/butane.eor, argon/500.eor, argon/ar864.eor: [no log message] - -2004-07-23 13:33 tim - - * samples/argon/Makefile.in: remove eor file - -2004-07-23 13:31 tim - - * samples/argon/: Makefile.in, argon.bass, argon.eor, argonEM.bass: - change names for argon - -2004-07-23 11:47 tim - - * samples/water/ssde/SSDEinit.in: [no log message] - -2004-07-23 11:45 tim - - * samples/water/ssde/SSDEinit.in: add init file for ssde - -2004-07-23 11:43 chuckv - - * libmdtools/calc_eam.F90: Fixed bug in calc_eam with mixtures and - cutoffs associated with mixture. - -2004-07-23 10:35 tim - - * libmdtools/: AtomVisitor.cpp, AtomVisitor.hpp: support SSD_E - SSD_RF SSD1 - -2004-07-23 09:53 tim - - * libmdtools/AtomVisitor.cpp: SSDVisitor support SSD_RF, SSD_E, - SSD1 now - -2004-07-23 09:19 tim - - * libmdtools/ZConsReader.cpp: remove ^M from ZConsReader.cpp - -2004-07-23 09:18 tim - - * samples/lipid/5x5.bass: remove unsupport keyword - -2004-07-22 16:01 chuckv - - * samples/metals/: init_Au_bulk.in, init_Au_nanoparticle.in: - Changed init files to be more OOPSE like... - -2004-07-22 10:11 gezelter - - * configure, ac-tools/configure.in: added sample directory - -2004-07-22 10:06 chrisfen - - * src/Makefile.in: fixed icc7 incompatibility in linking - -2004-07-21 17:03 chrisfen - - * samples/water/: Makefile.in, tip3p_ice/200.in, - tip3p_ice/Makefile.in, tip3p_ice/tp3.bass, tip3p_ice/water.mdl: - Added tip3p_ice to Makefile - -2004-07-21 16:46 chuckv - - * samples/metals/: Au.bass, Au.eor, Au_bulk_FBD.bass, - Au_bulk_voter.bass, Au_nanoparticle.bass, Au_nanoparticle.eor, - init_Au_bulk.in, init_Au_nanoparticle.in, init_au.in: Added sample - files for bulk metals and a bass file for both voter and FBD - formulations of EAM. - -2004-07-21 14:53 gezelter - - * samples/water/dimer/two.bass: Checked a bug where eor file wasn't - being written at the end of the run - -2004-07-21 14:53 gezelter - - * libmdtools/Integrator.cpp: Fixed a bug where eor file wasn't - being written at the end of the run - -2004-07-21 09:11 gezelter - - * README: [no log message] - -2004-07-21 09:08 gezelter - - * samples/argon/machines: cleaning up for export - -2004-07-21 09:04 gezelter - - * NEWS, README: cleaning up for export - -2004-07-21 08:45 gezelter - - * configure, ac-tools/configure.in: removing staticProps from cvs - tree - -2004-07-20 12:07 gezelter - - * configure, ac-tools/aclocal.m4, utils/Makefile.in, - utils/quickLate.c, utils/sysbuilder/Makefile.in: [no log message] - -2004-07-20 10:17 gezelter - - * configure, ac-tools/aclocal.m4, ac-tools/configure.in, - third-party/gnugetopt.h, utils/getopt.c, utils/getopt1.c, - utils/gnugetopt.h: fixing getopt_long - -2004-07-19 16:58 gezelter - - * configure, ac-tools/configure.in, libmdtools/ReadWrite.hpp, - libmdtools/ZConsWriter.hpp, src/Makefile.in, - third-party/gnugetopt.h, utils/Dump2XYZCmd.c, utils/Make.dep, - utils/Makefile.in, utils/sysbuilder/Makefile.in, - utils/sysbuilder/latticeBuilder.cpp: [no log message] - -2004-07-19 16:52 tim - - * utils/quickLate.c: minor fix of format string in quicklate.c - -2004-07-19 16:30 tim - - * utils/zsub: remove zsub from cvs tree - -2004-07-19 16:25 tim - - * libmdtools/ZConstraint.cpp, utils/Dump2XYZ.cpp: remove some - comment lines - -2004-07-19 16:00 tim - - * libmdtools/OOPSEMinimizer.hpp: remove an extra semicolon from - OOPSEMinimizer.hpp - -2004-07-19 13:55 gezelter - - * libBASS/y.tab.h: Shouldn't have been in CVS - -2004-07-19 13:54 gezelter - - * libBASS/y.tab.h, libmdtools/ForceFields.cpp: Fix for - thermodynamic integration of rigid bodies - -2004-07-19 12:00 gezelter - - * libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: These can be - generated via lex and yacc at compile time - -2004-07-19 11:47 gezelter - - * libBASS/BASSlex.c, libBASS/BASSyacc.c, libBASS/BASSyacc.h, - libBASS/make_nodes.c, libBASS/y.tab.h, libmdtools/Makefile.in, - libmdtools/MatVec3.c, src/Makefile.in: [no log message] - -2004-07-19 11:32 gezelter - - * configure, ac-tools/aclocal.m4, ac-tools/configure.in, - third-party/gnugetopt.h, utils/Makefile.in, - utils/sysbuilder/Makefile.in: changes for gnu getopt and fixed - SPRNG configure script - -2004-07-16 16:49 gezelter - - * libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: fixing for machines - that don't have lex and yacc - -2004-07-16 15:55 gezelter - - * Makefile: Makefiles don't belong in cvs repository - -2004-07-16 15:54 gezelter - - * Makefile, forceFields/Makefile, libBASS/Makefile, - libmdtools/Makefile, samples/Makefile, src/Makefile, - third-party/Makefile, utils/Makefile, utils/sysbuilder/Makefile: - Makefiles don't belong in repository - -2004-07-16 15:49 gezelter - - * samples/: alkane/Makefile, argon/Makefile, lipid/Makefile, - metals/Makefile: Makefiles don't belong in repository - -2004-07-16 15:20 chrisfen - - * Makefile, configure, ac-tools/configure.in, forceFields/Makefile, - libBASS/Makefile, libmdtools/Makefile, samples/alkane/Makefile, - samples/argon/Makefile, samples/lipid/Makefile, - samples/metals/Makefile, src/Makefile, utils/Makefile, - utils/sysbuilder/Makefile: Updated configure for new samples - -2004-07-16 14:57 chrisfen - - * samples/water/tip4p/Makefile.in: tip4p makefile.in added - -2004-07-16 14:57 chrisfen - - * samples/water/ssde/: 256init.in, Makefile.in, ssde.bass: ssde - makefile.in added - -2004-07-16 14:57 chrisfen - - * samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass, - water.mdl: ssd files sorted added - -2004-07-16 14:57 chrisfen - - * samples/water/spce/Makefile.in: spce makefile.in added - -2004-07-16 14:56 chrisfen - - * samples/water/dimer/: Makefile.in, two.bass, two.init, water.mdl: - dimer files added - -2004-07-16 14:56 chrisfen + * AUTHORS, ChangeLog, LICENSE, Makefile, README, configure, + ac-tools/Make.conf.in, ac-tools/aclocal.m4, ac-tools/config.guess, + ac-tools/config.sub, ac-tools/configure.in, ac-tools/fortran90.m4, + ac-tools/install-sh, ac-tools/shtool: Initial revision - * samples/water/: 200.in, Makefile, Makefile.in, init_ssd.eor, - spce.bass, spce.eor, ssd.bass, ssd.eor, tim.bass, tim.eor, - tim.init, tim.xyz, tip3p.bass, tip3p.eor, tip3p.init, two.bass, - two.eor, two.init, two.xyz, water.mdl: Cleaned up this file - considerably - -2004-07-16 13:57 gezelter - - * AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, - configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, - ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, - ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, - forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, - forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, - forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, - forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, - forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, - forceFields/DUFF.frc, forceFields/DipoleTest.frc, - forceFields/EAM.VC.frc, forceFields/EAM.frc, - forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, - forceFields/LJFF.frc, forceFields/Makefile, - forceFields/Makefile.in, forceFields/Ni.VC.funcfl, - forceFields/Ni.u3.funcfl, forceFields/Ni.u6.funcfl, - forceFields/Pd.VC.funcfl, forceFields/Pd.u3.funcfl, - forceFields/Pd.u6.funcfl, forceFields/Pt.VC.funcfl, - forceFields/Pt.u3.funcfl, forceFields/Pt.u6.funcfl, - forceFields/WATER.frc, libBASS/AtomStamp.cpp, - libBASS/AtomStamp.hpp, libBASS/BASS_interface.cpp, - libBASS/BASS_interface.h, libBASS/BASS_parse.c, - libBASS/BASS_parse.h, libBASS/BASSlex.l, libBASS/BASSyacc.y, - libBASS/BendStamp.cpp, libBASS/BendStamp.hpp, - libBASS/BondStamp.cpp, libBASS/BondStamp.hpp, - libBASS/Component.cpp, libBASS/Component.hpp, - libBASS/CutoffGroupStamp.cpp, libBASS/CutoffGroupStamp.hpp, - libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/LinkedAssign.cpp, - libBASS/LinkedAssign.hpp, libBASS/LinkedCommand.cpp, - libBASS/LinkedCommand.hpp, libBASS/Make.dep, - libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, - libBASS/Makefile.in, libBASS/MoleculeStamp.cpp, - libBASS/MoleculeStamp.hpp, libBASS/RigidBodyStamp.cpp, - libBASS/RigidBodyStamp.hpp, libBASS/TorsionStamp.cpp, - libBASS/TorsionStamp.hpp, libBASS/ZconStamp.cpp, - libBASS/ZconStamp.hpp, libBASS/config.h.in, libBASS/fError.c, - libBASS/interface.c, libBASS/make_nodes.c, libBASS/make_nodes.h, - libBASS/mpiBASS.c, libBASS/mpiBASS.h, libBASS/node_list.h, - libBASS/parse_interface.h, libBASS/parse_me.h, - libBASS/parse_tree.c, libBASS/parse_tree.h, libBASS/simError.c, - libBASS/simError.h, libBASS/y.tab.h, libBASS/MPIobj/dummy, - libBASS/obj/dummy, libmdtools/AbstractClasses.hpp, - libmdtools/AllIntegrator.hpp, libmdtools/Atom.cpp, - libmdtools/Atom.hpp, libmdtools/AtomVisitor.cpp, - libmdtools/AtomVisitor.hpp, libmdtools/BaseVisitor.hpp, - libmdtools/Bend.cpp, libmdtools/BendExtensions.cpp, - libmdtools/Bond.cpp, libmdtools/BondExtensions.cpp, - libmdtools/CGFamilyMinimizer.cpp, libmdtools/CompositeVisitor.cpp, - libmdtools/CompositeVisitor.hpp, libmdtools/CutoffGroup.hpp, - libmdtools/DUFF.cpp, libmdtools/DirectionalAtom.cpp, - libmdtools/DirectionalAtom.hpp, libmdtools/DumpReader.cpp, - libmdtools/DumpWriter.cpp, libmdtools/EAM_FF.cpp, - libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, - libmdtools/Exclude.cpp, libmdtools/Exclude.hpp, - libmdtools/ForceFields.cpp, libmdtools/ForceFields.hpp, - libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, - libmdtools/GhostBend.cpp, libmdtools/InitializeFromFile.cpp, - libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, - libmdtools/LJFF.cpp, libmdtools/Make.dep, libmdtools/Makefile, - libmdtools/Makefile.in, libmdtools/MatVec3.c, libmdtools/MatVec3.h, - libmdtools/MinimizerParameterSet.hpp, libmdtools/Molecule.cpp, - libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, - libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, - libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp, - libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, - libmdtools/PRCG.cpp, libmdtools/ReadWrite.hpp, - libmdtools/Restraints.cpp, libmdtools/Restraints.hpp, - libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, - libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, - libmdtools/SDMinimizer.cpp, libmdtools/SRI.hpp, - libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, - libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, - libmdtools/SimState.cpp, libmdtools/SimState.hpp, - libmdtools/SkipList.cpp, libmdtools/SkipList.hpp, - libmdtools/StatWriter.cpp, libmdtools/StreamTokenizer.cpp, - libmdtools/StreamTokenizer.hpp, libmdtools/StringUtils.c, - libmdtools/StringUtils.h, libmdtools/StuntDouble.cpp, - libmdtools/StuntDouble.hpp, libmdtools/Thermo.cpp, - libmdtools/Thermo.hpp, libmdtools/Torsion.cpp, - libmdtools/TorsionExtensions.cpp, libmdtools/TypeInfo.hpp, - libmdtools/Utility.cpp, libmdtools/Utility.hpp, - libmdtools/WATER.cpp, libmdtools/ZConsReader.cpp, - libmdtools/ZConsReader.hpp, libmdtools/ZConsWriter.cpp, - libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp, - libmdtools/ZconsVisitor.cpp, libmdtools/ZconsVisitor.hpp, - libmdtools/atype_module.F90, libmdtools/calc_LJ_FF.F90, - libmdtools/calc_charge_charge.F90, - libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, - libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, - libmdtools/calc_sticky_pair.F90, libmdtools/config.h.in, - libmdtools/definitions_module.F90, libmdtools/do_Forces.F90, - libmdtools/fForceField.h, libmdtools/fSimulation.h, - libmdtools/fSwitchingFunction.h, libmdtools/forceFactory.hpp, - libmdtools/force_globals.F90, libmdtools/fortranWrapDefines.hpp, - libmdtools/fortranWrappers.cpp, libmdtools/fortranWrappers.hpp, - libmdtools/mdProfile.cpp, libmdtools/mdProfile.hpp, - libmdtools/mpiComponentPlan.h, libmdtools/mpiForceField.c, - libmdtools/mpiForceField.h, libmdtools/mpiSimulation.cpp, - libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, - libmdtools/neighborLists.F90, libmdtools/notifyCutoffs.F90, - libmdtools/oopseMPI_module.F90, libmdtools/randomSPRNG.cpp, - libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, - libmdtools/status_module.F90, libmdtools/switch_module.F90, - libmdtools/timing.F90, libmdtools/vector_class.F90, - libmdtools/wrappers.F90, libmdtools/MPIobj/dummy, - libmdtools/obj/dummy, samples/Makefile, samples/Makefile.in, - samples/alkane/Makefile, samples/alkane/Makefile.in, - samples/alkane/alkanes.mdl, samples/alkane/butane.bass, - samples/alkane/butane.eor, samples/alkane/init_butane.eor, - samples/argon/500.bass, samples/argon/500.eor, - samples/argon/500.in, samples/argon/Makefile, - samples/argon/Makefile.in, samples/argon/NVT.bass, - samples/argon/ar864.bass, samples/argon/ar864.eor, - samples/argon/ar864.in, samples/argon/argon.bass, - samples/argon/argon.eor, samples/argon/argonEM.bass, - samples/argon/init_argon.eor, samples/argon/lj.mdl, - samples/argon/machines, samples/lipid/5x5.bass, - samples/lipid/5x5.eor, samples/lipid/Makefile, - samples/lipid/Makefile.in, samples/lipid/init_5x5.eor, - samples/lipid/lipid.mdl, samples/lipid/water.mdl, - samples/metals/Au.bass, samples/metals/Au.eor, - samples/metals/Makefile, samples/metals/Makefile.in, - samples/metals/init_au.in, samples/metals/metals.mdl, - samples/water/200.in, samples/water/Makefile, - samples/water/Makefile.in, samples/water/init_ssd.eor, - samples/water/spce.bass, samples/water/spce.eor, - samples/water/ssd.bass, samples/water/ssd.eor, - samples/water/tim.bass, samples/water/tim.eor, - samples/water/tim.init, samples/water/tim.xyz, - samples/water/tip3p.bass, samples/water/tip3p.eor, - samples/water/tip3p.init, samples/water/two.bass, - samples/water/two.eor, samples/water/two.init, - samples/water/two.xyz, samples/water/water.mdl, - samples/water/spce/SPCEinit.in, samples/water/spce/spce.bass, - samples/water/spce/water.mdl, samples/water/ssde/256init.in, - samples/water/ssde/ssde.bass, samples/water/ssde/water.mdl, - samples/water/tip4p/TP4init.in, samples/water/tip4p/tp4.bass, - samples/water/tip4p/water.mdl, scripts/cleanSrc, scripts/cvs2cl.pl, - scripts/sfmakedepend, src/Make.dep, src/Makefile, src/Makefile.in, - src/oopse.cpp, src/oose.cpp, src/MPIobj/dummy, src/obj/dummy, - third-party/Makefile, third-party/Makefile.in, - third-party/mt19937ar.c, utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, - utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h, utils/Make.dep, - utils/Makefile, utils/Makefile.in, utils/quickLate.c, utils/zsub, - utils/MPIobj/placeHolder, utils/obj/placeHolder, - utils/sysbuilder/Make.dep, utils/sysbuilder/Makefile, - utils/sysbuilder/Makefile.in, utils/sysbuilder/MoLocator.cpp, - utils/sysbuilder/MoLocator.hpp, utils/sysbuilder/cmdline.c, - utils/sysbuilder/cmdline.h, utils/sysbuilder/latticeBilayer.cpp, - utils/sysbuilder/latticeBuilder.cpp, - utils/sysbuilder/latticeBuilder.hpp, - utils/sysbuilder/nanoBuilder.cpp, utils/sysbuilder/nanoBuilder.hpp, - utils/sysbuilder/randomBilayer.cpp, utils/sysbuilder/sysBuild.cpp, - utils/sysbuilder/sysBuild.ggo, utils/sysbuilder/sysBuild.hpp, - utils/sysbuilder/MPIobj/placeHolder, - utils/sysbuilder/obj/placeHolder: Initial import of OOPSE-1.0 - source tree - -2004-07-16 13:57 gezelter - - * AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, - configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, - ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, - ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, - forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, - forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, - forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, - forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, - forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, - forceFields/DUFF.frc, forceFields/DipoleTest.frc, - forceFields/EAM.VC.frc, forceFields/EAM.frc, - forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, - forceFields/LJFF.frc, forceFields/Makefile, - forceFields/Makefile.in, forceFields/Ni.VC.funcfl, - forceFields/Ni.u3.funcfl, forceFields/Ni.u6.funcfl, - forceFields/Pd.VC.funcfl, forceFields/Pd.u3.funcfl, - forceFields/Pd.u6.funcfl, forceFields/Pt.VC.funcfl, - forceFields/Pt.u3.funcfl, forceFields/Pt.u6.funcfl, - forceFields/WATER.frc, libBASS/AtomStamp.cpp, - libBASS/AtomStamp.hpp, libBASS/BASS_interface.cpp, - libBASS/BASS_interface.h, libBASS/BASS_parse.c, - libBASS/BASS_parse.h, libBASS/BASSlex.l, libBASS/BASSyacc.y, - libBASS/BendStamp.cpp, libBASS/BendStamp.hpp, - libBASS/BondStamp.cpp, libBASS/BondStamp.hpp, - libBASS/Component.cpp, libBASS/Component.hpp, - libBASS/CutoffGroupStamp.cpp, libBASS/CutoffGroupStamp.hpp, - libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/LinkedAssign.cpp, - libBASS/LinkedAssign.hpp, libBASS/LinkedCommand.cpp, - libBASS/LinkedCommand.hpp, libBASS/Make.dep, - libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, - libBASS/Makefile.in, libBASS/MoleculeStamp.cpp, - libBASS/MoleculeStamp.hpp, libBASS/RigidBodyStamp.cpp, - libBASS/RigidBodyStamp.hpp, libBASS/TorsionStamp.cpp, - libBASS/TorsionStamp.hpp, libBASS/ZconStamp.cpp, - libBASS/ZconStamp.hpp, libBASS/config.h.in, libBASS/fError.c, - libBASS/interface.c, libBASS/make_nodes.c, libBASS/make_nodes.h, - libBASS/mpiBASS.c, libBASS/mpiBASS.h, libBASS/node_list.h, - libBASS/parse_interface.h, libBASS/parse_me.h, - libBASS/parse_tree.c, libBASS/parse_tree.h, libBASS/simError.c, - libBASS/simError.h, libBASS/y.tab.h, libBASS/MPIobj/dummy, - libBASS/obj/dummy, libmdtools/AbstractClasses.hpp, - libmdtools/AllIntegrator.hpp, libmdtools/Atom.cpp, - libmdtools/Atom.hpp, libmdtools/AtomVisitor.cpp, - libmdtools/AtomVisitor.hpp, libmdtools/BaseVisitor.hpp, - libmdtools/Bend.cpp, libmdtools/BendExtensions.cpp, - libmdtools/Bond.cpp, libmdtools/BondExtensions.cpp, - libmdtools/CGFamilyMinimizer.cpp, libmdtools/CompositeVisitor.cpp, - libmdtools/CompositeVisitor.hpp, libmdtools/CutoffGroup.hpp, - libmdtools/DUFF.cpp, libmdtools/DirectionalAtom.cpp, - libmdtools/DirectionalAtom.hpp, libmdtools/DumpReader.cpp, - libmdtools/DumpWriter.cpp, libmdtools/EAM_FF.cpp, - libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, - libmdtools/Exclude.cpp, libmdtools/Exclude.hpp, - libmdtools/ForceFields.cpp, libmdtools/ForceFields.hpp, - libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, - libmdtools/GhostBend.cpp, libmdtools/InitializeFromFile.cpp, - libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, - libmdtools/LJFF.cpp, libmdtools/Make.dep, libmdtools/Makefile, - libmdtools/Makefile.in, libmdtools/MatVec3.c, libmdtools/MatVec3.h, - libmdtools/MinimizerParameterSet.hpp, libmdtools/Molecule.cpp, - libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, - libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, - libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp, - libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, - libmdtools/PRCG.cpp, libmdtools/ReadWrite.hpp, - libmdtools/Restraints.cpp, libmdtools/Restraints.hpp, - libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, - libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, - libmdtools/SDMinimizer.cpp, libmdtools/SRI.hpp, - libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, - libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, - libmdtools/SimState.cpp, libmdtools/SimState.hpp, - libmdtools/SkipList.cpp, libmdtools/SkipList.hpp, - libmdtools/StatWriter.cpp, libmdtools/StreamTokenizer.cpp, - libmdtools/StreamTokenizer.hpp, libmdtools/StringUtils.c, - libmdtools/StringUtils.h, libmdtools/StuntDouble.cpp, - libmdtools/StuntDouble.hpp, libmdtools/Thermo.cpp, - libmdtools/Thermo.hpp, libmdtools/Torsion.cpp, - libmdtools/TorsionExtensions.cpp, libmdtools/TypeInfo.hpp, - libmdtools/Utility.cpp, libmdtools/Utility.hpp, - libmdtools/WATER.cpp, libmdtools/ZConsReader.cpp, - libmdtools/ZConsReader.hpp, libmdtools/ZConsWriter.cpp, - libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp, - libmdtools/ZconsVisitor.cpp, libmdtools/ZconsVisitor.hpp, - libmdtools/atype_module.F90, libmdtools/calc_LJ_FF.F90, - libmdtools/calc_charge_charge.F90, - libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, - libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, - libmdtools/calc_sticky_pair.F90, libmdtools/config.h.in, - libmdtools/definitions_module.F90, libmdtools/do_Forces.F90, - libmdtools/fForceField.h, libmdtools/fSimulation.h, - libmdtools/fSwitchingFunction.h, libmdtools/forceFactory.hpp, - libmdtools/force_globals.F90, libmdtools/fortranWrapDefines.hpp, - libmdtools/fortranWrappers.cpp, libmdtools/fortranWrappers.hpp, - libmdtools/mdProfile.cpp, libmdtools/mdProfile.hpp, - libmdtools/mpiComponentPlan.h, libmdtools/mpiForceField.c, - libmdtools/mpiForceField.h, libmdtools/mpiSimulation.cpp, - libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, - libmdtools/neighborLists.F90, libmdtools/notifyCutoffs.F90, - libmdtools/oopseMPI_module.F90, libmdtools/randomSPRNG.cpp, - libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, - libmdtools/status_module.F90, libmdtools/switch_module.F90, - libmdtools/timing.F90, libmdtools/vector_class.F90, - libmdtools/wrappers.F90, libmdtools/MPIobj/dummy, - libmdtools/obj/dummy, samples/Makefile, samples/Makefile.in, - samples/alkane/Makefile, samples/alkane/Makefile.in, - samples/alkane/alkanes.mdl, samples/alkane/butane.bass, - samples/alkane/butane.eor, samples/alkane/init_butane.eor, - samples/argon/500.bass, samples/argon/500.eor, - samples/argon/500.in, samples/argon/Makefile, - samples/argon/Makefile.in, samples/argon/NVT.bass, - samples/argon/ar864.bass, samples/argon/ar864.eor, - samples/argon/ar864.in, samples/argon/argon.bass, - samples/argon/argon.eor, samples/argon/argonEM.bass, - samples/argon/init_argon.eor, samples/argon/lj.mdl, - samples/argon/machines, samples/lipid/5x5.bass, - samples/lipid/5x5.eor, samples/lipid/Makefile, - samples/lipid/Makefile.in, samples/lipid/init_5x5.eor, - samples/lipid/lipid.mdl, samples/lipid/water.mdl, - samples/metals/Au.bass, samples/metals/Au.eor, - samples/metals/Makefile, samples/metals/Makefile.in, - samples/metals/init_au.in, samples/metals/metals.mdl, - samples/water/200.in, samples/water/Makefile, - samples/water/Makefile.in, samples/water/init_ssd.eor, - samples/water/spce.bass, samples/water/spce.eor, - samples/water/ssd.bass, samples/water/ssd.eor, - samples/water/tim.bass, samples/water/tim.eor, - samples/water/tim.init, samples/water/tim.xyz, - samples/water/tip3p.bass, samples/water/tip3p.eor, - samples/water/tip3p.init, samples/water/two.bass, - samples/water/two.eor, samples/water/two.init, - samples/water/two.xyz, samples/water/water.mdl, - samples/water/spce/SPCEinit.in, samples/water/spce/spce.bass, - samples/water/spce/water.mdl, samples/water/ssde/256init.in, - samples/water/ssde/ssde.bass, samples/water/ssde/water.mdl, - samples/water/tip4p/TP4init.in, samples/water/tip4p/tp4.bass, - samples/water/tip4p/water.mdl, scripts/cleanSrc, scripts/cvs2cl.pl, - scripts/sfmakedepend, src/Make.dep, src/Makefile, src/Makefile.in, - src/oopse.cpp, src/oose.cpp, src/MPIobj/dummy, src/obj/dummy, - third-party/Makefile, third-party/Makefile.in, - third-party/mt19937ar.c, utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, - utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h, utils/Make.dep, - utils/Makefile, utils/Makefile.in, utils/quickLate.c, utils/zsub, - utils/MPIobj/placeHolder, utils/obj/placeHolder, - utils/sysbuilder/Make.dep, utils/sysbuilder/Makefile, - utils/sysbuilder/Makefile.in, utils/sysbuilder/MoLocator.cpp, - utils/sysbuilder/MoLocator.hpp, utils/sysbuilder/cmdline.c, - utils/sysbuilder/cmdline.h, utils/sysbuilder/latticeBilayer.cpp, - utils/sysbuilder/latticeBuilder.cpp, - utils/sysbuilder/latticeBuilder.hpp, - utils/sysbuilder/nanoBuilder.cpp, utils/sysbuilder/nanoBuilder.hpp, - utils/sysbuilder/randomBilayer.cpp, utils/sysbuilder/sysBuild.cpp, - utils/sysbuilder/sysBuild.ggo, utils/sysbuilder/sysBuild.hpp, - utils/sysbuilder/MPIobj/placeHolder, - utils/sysbuilder/obj/placeHolder: Initial revision -