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r3520
File Last Change (rev)
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Molecule.hpp 3520 (14 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 3520 (14 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
DirectionalAtom.cpp 3520 (14 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
RigidBody.cpp 3520 (14 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.hpp 3520 (14 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
Bond.hpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
GhostTorsion.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Bend.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
StuntDouble.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Torsion.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
UreyBradleyBend.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Inversion.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
GhostBend.cpp 3466 (15 years ago) by gezelter: many changes to keep track of particle potentials for both bonded and non-bonded interactions
Atom.hpp 3463 (15 years ago) by chuckv: Returned old LD forces to SMIPDForceManager.
Element.hpp 3437 (16 years ago) by gezelter: Many fixes
Inversion.hpp 3430 (16 years ago) by cli2: Changes required for Inversions and Base Atom types. This will break OOPSE badly for a few days or so...
Makefile 3430 (16 years ago) by cli2: Changes required for Inversions and Base Atom types. This will break OOPSE badly for a few days or so...
Atom.cpp 3320 (16 years ago) by gezelter: A few formatting changes to prettify the code
GhostTorsion.hpp 3320 (16 years ago) by gezelter: A few formatting changes to prettify the code
DirectionalAtom.hpp 3320 (16 years ago) by gezelter: A few formatting changes to prettify the code
GhostBend.hpp 3320 (16 years ago) by gezelter: A few formatting changes to prettify the code
CutoffGroup.hpp 3320 (16 years ago) by gezelter: A few formatting changes to prettify the code
Bend.hpp 3320 (16 years ago) by gezelter: A few formatting changes to prettify the code
RigidBody.hpp 3126 (17 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...
Torsion.hpp 2759 (18 years ago) by tim: Adding single precision capabilities to c++ side
UreyBradleyBend.hpp 2759 (18 years ago) by tim: Adding single precision capabilities to c++ side
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