 ../
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linearAlgebra.F90
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889
(19 years ago)
by gezelter:
fixed a problem with cutoff radii being set larger than 1/2 the
length of the shortest box dimension. added a few fortran utility
routines
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erfc.F90
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960
(19 years ago)
by gezelter:
Getting fortran side prepped for single precision...
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Wigner3jm_interface.h
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1293
(16 years ago)
by chuckv:
Added large quantities of code for convex hull and constant pressure langevin dynamics.
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Wigner3jm.F90
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1000
(19 years ago)
by chuckv:
Added utility function to winger3jm from slatac.
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Vector3.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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Vector.hpp
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1349
(16 years ago)
by cli2:
Modifications to support RMSD calculations, removing classes we aren't using.
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Triangle.hpp
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1344
(16 years ago)
by gezelter:
Adding boundary element hydrodynamics to SMIPD.
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Triangle.cpp
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1344
(16 years ago)
by gezelter:
Adding boundary element hydrodynamics to SMIPD.
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SquareMatrix3.hpp
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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
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SquareMatrix.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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SphericalHarmonic.hpp
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1043
(18 years ago)
by gezelter:
Bugfixes in BondOrderParameter and SphericalHarmonic
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SphericalHarmonic.cpp
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1051
(18 years ago)
by gezelter:
fixing bond order parameter code
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SeqRandNumGen.hpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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SeqRandNumGen.cpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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SVD.hpp
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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
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RectMatrix.hpp
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891
(19 years ago)
by tim:
Adding Hydrodynamics Module
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RealSphericalHarmonic.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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RealSphericalHarmonic.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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RandNumGen.hpp
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1313
(16 years ago)
by gezelter:
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
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RMSD.hpp
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1349
(16 years ago)
by cli2:
Modifications to support RMSD calculations, removing classes we aren't using.
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RMSD.cpp
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1349
(16 years ago)
by cli2:
Modifications to support RMSD calculations, removing classes we aren't using.
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Quaternion.hpp
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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
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Polynomial.hpp
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1362
(15 years ago)
by cli2:
Fixed bug in Polynomial
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ParallelRandNumGen.hpp
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1241
(17 years ago)
by gezelter:
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
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ParallelRandNumGen.cpp
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1313
(16 years ago)
by gezelter:
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
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MersenneTwister.hpp
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1313
(16 years ago)
by gezelter:
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
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MatVec3.h
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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MatVec3.c
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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Makefile.in
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1349
(16 years ago)
by cli2:
Modifications to support RMSD calculations, removing classes we aren't using.
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LegendrePolynomial.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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LegendrePolynomial.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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LU.hpp
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891
(19 years ago)
by tim:
Adding Hydrodynamics Module
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Hull.hpp
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1308
(16 years ago)
by chuckv:
Fixed Memory Leak in ConvexHull.
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Eigenvalue.hpp
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1358
(15 years ago)
by gezelter:
Adding hybrid analytic / companion matrix polynomial root solver
adapted from David Eberly's Wild Magic code
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DynamicVector.hpp
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1349
(16 years ago)
by cli2:
Modifications to support RMSD calculations, removing classes we aren't using.
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DynamicRectMatrix.hpp
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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
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ConvexHull.hpp
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1317
(16 years ago)
by chuckv:
Added global variable.
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ConvexHull.cpp
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1371
(15 years ago)
by chuckv:
More MPI convex hull bug fixes. noffset corresponds to the correct array indexs. Still mismatch in forces between serial and parallel versions.
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CholeskyDecomposition.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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ChebyshevU.hpp
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1196
(17 years ago)
by cpuglis:
*** empty log message ***
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ChebyshevU.cpp
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1196
(17 years ago)
by cpuglis:
*** empty log message ***
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ChebyshevT.hpp
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1196
(17 years ago)
by cpuglis:
*** empty log message ***
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ChebyshevT.cpp
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1196
(17 years ago)
by cpuglis:
*** empty log message ***
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ChebyshevPolynomials.hpp
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1195
(17 years ago)
by cpuglis:
Many fixes for Charmm-type torsions.
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ChebyshevPolynomials.cpp
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1195
(17 years ago)
by cpuglis:
Many fixes for Charmm-type torsions.
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AlphaShape.hpp
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1202
(17 years ago)
by chuckv:
Initial code for AlphaShape.
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AlphaShape.cpp
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1242
(17 years ago)
by chuckv:
Changes....
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