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r1373
File (rev) Last Change
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UreyBradleyBend.hpp 963 (19 years ago) by tim: Adding single precision capabilities to c++ side
UreyBradleyBend.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Torsion.hpp 963 (19 years ago) by tim: Adding single precision capabilities to c++ side
Torsion.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
StuntDouble.hpp 1360 (15 years ago) by cli2: Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
StuntDouble.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
RigidBody.hpp 1126 (18 years ago) by gezelter: Massive update to do virials (both atomic and cutoff-group) correctly. The rigid body constraint contributions had been missing and this was masked by the use of cutoff groups...
RigidBody.cpp 1360 (15 years ago) by cli2: Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
Molecule.hpp 1360 (15 years ago) by cli2: Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
Molecule.cpp 1360 (15 years ago) by cli2: Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
Makefile 1275 (17 years ago) by cli2: Changes required for Inversions and Base Atom types. This will break OOPSE badly for a few days or so...
Inversion.hpp 1275 (17 years ago) by cli2: Changes required for Inversions and Base Atom types. This will break OOPSE badly for a few days or so...
Inversion.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
GhostTorsion.hpp 1211 (17 years ago) by gezelter: A few formatting changes to prettify the code
GhostTorsion.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
GhostBend.hpp 1211 (17 years ago) by gezelter: A few formatting changes to prettify the code
GhostBend.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Element.hpp 1282 (16 years ago) by gezelter: Many fixes
DirectionalAtom.hpp 1211 (17 years ago) by gezelter: A few formatting changes to prettify the code
DirectionalAtom.cpp 1360 (15 years ago) by cli2: Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
CutoffGroup.hpp 1211 (17 years ago) by gezelter: A few formatting changes to prettify the code
Bond.hpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Bend.hpp 1211 (17 years ago) by gezelter: A few formatting changes to prettify the code
Bend.cpp 1309 (16 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Atom.hpp 1306 (16 years ago) by chuckv: Returned old LD forces to SMIPDForceManager.
Atom.cpp 1211 (17 years ago) by gezelter: A few formatting changes to prettify the code
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