--- trunk/OOPSE-3.0/ChangeLog 2005/09/19 23:21:46 2310 +++ trunk/OOPSE-3.0/ChangeLog 2005/09/28 18:46:04 2337 @@ -1,3 +1,152 @@ +2005-09-28 11:55 tim + + * src/math/SquareMatrix3.hpp: using epsilon instead of 0.0 to avoid + divergence in rotation matrix to quaternion transformation + +2005-09-28 11:32 gezelter + + * src/primitives/RigidBody.cpp: Rotation matrix multiplication + order error + +2005-09-28 11:32 gezelter + + * src/io/DumpReader.cpp: tracking down quaternion bug + +2005-09-28 11:32 gezelter + + * forceFields/DUFF2.frc: Added DIP atom types for 2-point water + model + +2005-09-27 15:02 tim + + * src/math/SquareMatrix3.hpp: fix a bug in convert rotation matrix + to quaternion + +2005-09-26 13:38 chuckv + + * src/UseTheForce/DarkSide/electrostatic.F90: Added define for ifc + 7 so derfc is external. Other compilers should treat erfc as + intrinsic. + +2005-09-26 12:07 chuckv + + * src/UseTheForce/DarkSide/electrostatic.F90: 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. + +2005-09-26 11:42 chuckv + + * src/UseTheForce/DarkSide/simulation.F90: MPI fix for SimHasAtype + in simulation module. We needed a seperate receive buffer. + +2005-09-26 10:58 chuckv + + * src/: brains/SimInfo.cpp, io/Globals.cpp, io/Globals.hpp: Added + support for skinThickness keyword to Globals. + +2005-09-26 10:56 tim + + * src/io/DumpReader.cpp: fix a typo in DumpReader + +2005-09-26 09:27 chrisfen + + * samples/: minimizer/tip4p_two.md, + thermoIntegration/liquid/ssde.md, thermoIntegration/solid/ssde.md, + water/dimer/cl.md, water/dimer/mix.md, water/dimer/mix2.md, + water/dimer/ssd.md, water/dimer/tap.md, water/dimer/two.md, + water/spce/spce.md, water/ssd/ssd.md, water/ssd-ion/ssdCl.md, + water/ssde/ssde.md, water/tap/tap.md, water/tip3p_ice/tp3.md, + water/tip4p/tp4.md: fixing up some samples + +2005-09-24 12:39 chrisfen + + * src/UseTheForce/DarkSide/electrostatic.F90: 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 + +2005-09-24 12:38 chrisfen + + * samples/water/ssdrf/ssdrf.md: turned rf on + +2005-09-23 15:31 chuckv + + * src/UseTheForce/doForces.F90: 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. + +2005-09-22 13:50 gezelter + + * src/math/derfc.F90: added error function + +2005-09-21 19:08 chuckv + + * src/integrators/Velocitizer.cpp: Removed print statement for + angular momentum and inertia tensor from velocitizer. + +2005-09-21 19:04 chuckv + + * src/integrators/Velocitizer.cpp: Removed print statements for + remove angular momentum. + +2005-09-21 18:45 chuckv + + * src/UseTheForce/DarkSide/LJ.F90: Bug fix: If we are not using LJ + (say we are using EAM), we probably shouldn't rebuild the LJ mixing + map. + +2005-09-21 15:59 tim + + * src/io/: DumpReader.cpp, DumpReader.hpp, DumpWriter.cpp: + DumpReader using pure c++ io + +2005-09-21 12:20 chrisfen + + * src/UseTheForce/: doForces.F90, DarkSide/LJ.F90: Fixed a + defaultCutoff bug (HEMES!) + +2005-09-20 17:13 gezelter + + * make/Makefile.in: libz additions + +2005-09-20 17:03 gezelter + + * configure, ac-tools/aclocal.m4, ac-tools/configure.in, + src/config.h.in: added check for zlib in configure + +2005-09-20 16:22 tim + + * src/io/: DumpWriter.cpp, DumpWriter.hpp, Makefile, gzstream.cpp, + gzstream.hpp, zipstream.hpp: adding zlib support for DumpWriter + +2005-09-20 11:22 tim + + * test/io/: ZipstreamTestCase.cpp, ZipstreamTestCase.hpp: adding + testcase for zipstream + +2005-09-20 10:41 tim + + * src/io/zipstream.hpp: adding zipstream.hpp + +2005-09-20 10:34 chrisfen + + * samples/: dipole/splitInWater.md, dipole/split_SSD.md, + dipole/twoSplitDipole.md, minimizer/ssdEM.md, + minimizer/tip4p_two.md, water/ssdrf/ssdrf.md, zcons/zconsFixed.md, + zcons/zconsMoving.md: fixed up some sample md files + +2005-09-19 18:21 chrisfen + + * ChangeLog, samples/water/ssdrf/ssdrf.md, + src/UseTheForce/doForces.F90, + src/UseTheForce/DarkSide/electrostatic.F90, + src/UseTheForce/DarkSide/simulation.F90, src/brains/SimInfo.cpp, + src/brains/fSimulation.h: Fixed bugs in reaction field, now it + appears as though it really is working... + 2005-09-18 15:45 chrisfen * ChangeLog, samples/water/ssdrf/ssdrf.md, @@ -6084,8 +6233,7 @@ 2004-09-29 12:56 gezelter - * make/: Make.conf.in, Makefile.in, _files/style.css: Working on - make stuff + * make/: Make.conf.in, Makefile.in: Working on make stuff 2004-09-29 12:46 tim @@ -6351,8 +6499,7 @@ src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, src/visitors/RigidBodyVisitor.cpp, src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, - src/visitors/ZconsVisitor.hpp, make/Makefile, - make/_files/style.css, samples/Makefile.in, + src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, @@ -6527,8 +6674,7 @@ src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, src/visitors/RigidBodyVisitor.cpp, src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, - src/visitors/ZconsVisitor.hpp, make/Makefile, - make/_files/style.css, samples/Makefile.in, + src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md,