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2004-06-09 11:16 tim |
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|
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* libmdtools/: ConstraintAlgorithm.hpp, ConstraintElement.hpp, |
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Euler3.cpp, Euler3.hpp, Integrator.hpp, Make.dep, Makefile.in, |
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Mat3x3d.cpp, Mat3x3d.hpp, Quaternion.cpp, Quaternion.hpp, |
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Rattle.cpp, Rattle.hpp, RigidBody.cpp, RigidBody.hpp, Roll.cpp, |
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Roll.hpp, Shake.cpp, Shake.hpp, Vector3d.cpp, Vector3d.hpp: 1. |
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adding some useful math classes(Mat3x3d, Vector3d, Quaternion, |
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Euler3) these classes use anonymous union and struct to support |
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double[3], double[3][3] and double[4] 2. adding roll constraint |
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algorithm |
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|
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2004-06-08 11:49 gezelter |
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|
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* libmdtools/: NPT.cpp, NPTf.cpp, StuntDouble.cpp, Thermo.cpp: |
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Fixed a bug in NPTf (vScale was declared in the cpp file in |
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addition to the declaration in Integrator.hpp file) |
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|
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2004-06-07 09:26 gezelter |
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|
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* libBASS/Globals.cpp, libmdtools/AtomVisitor.cpp, |
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libmdtools/CallbackFunctor.hpp, libmdtools/ConstraintAlgorithm.hpp, |
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libmdtools/ConstraintIterator.hpp, |
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libmdtools/ConstraintManager.hpp, libmdtools/ConstraintPair.hpp, |
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libmdtools/DirectionalAtom.cpp, libmdtools/DumpReader.cpp, |
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libmdtools/DumpWriter.cpp, libmdtools/MatVec3.c, |
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libmdtools/MatVec3.h, libmdtools/StreamTokenizer.hpp, |
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libmdtools/ZConsReader.cpp: Fixes from gcc -Wall |
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|
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2004-06-07 09:09 chrisfen |
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|
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* libmdtools/Thermo.cpp: Dan cleaned up the pressure calculation a |
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bit... Got rid of some unnecessary lines of code in Thermo.cpp |
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|
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2004-06-04 16:00 gezelter |
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|
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* libmdtools/: ConstraintIterator.hpp, OOPSEMinimizer.cpp, |
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StuntDouble.cpp: small bugfixes |
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|
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2004-06-04 15:29 tim |
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|
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* libmdtools/Integrator.hpp: [no log message] |
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|
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2004-06-04 14:30 tim |
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|
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* ChangeLog, libmdtools/CallbackFunctor.cpp, |
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libmdtools/CallbackFunctor.hpp, libmdtools/ConstraintAlgorithm.cpp, |
| 48 |
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libmdtools/ConstraintAlgorithm.hpp, libmdtools/Integrator.hpp, |
| 49 |
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libmdtools/OOPSEMinimizer.cpp, libmdtools/Rattle.hpp, |
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libmdtools/Shake.hpp, libmdtools/ShakeMin.cpp, |
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libmdtools/ShakeMin.hpp: constraint algorithm for minimization is |
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working |
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|
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2004-06-04 11:23 gezelter |
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* forceFields/charmm27.vdw: Moved to SHAPES |
