Fixed a bug in RigidBody, added a check for fixed vs. fluctuating charge
Only compute fields for electrostatic AtomTypes.
Only compute field for sites not excluded from the pairwise electrostatic contribution. Also, now compute the mean field felt by the sites in a rigid body, and report that as the rigid body's field.
Merged trunk changes into the development branch
Merging some of the trunk changes back to the development branch, cleaning up a datastorage bug
Various fixes required to compile OpenMD with the MS Visual C++ compiler
updated copyright notices
Creating busticated version of OpenMD
Adding property set to svn entries
Fixing gradients for minimization
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
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
A few formatting changes to prettify the code
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...
Adding single precision capabilities to c++ side
using setFrc in RigidBody::calcForcesAndTorques will discard if there are force and torque applied in rigid body itself. use addFrc instead.
fixed a bug in rigid bodies that contain directional atoms
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF
Don't remember what we did
There is still something wrong with inertia tensor projection
erase output of inertia tensor. There is still something wrong with current implementation.
fix a bug in creating cutoffGroup. When cutoffGroup is turned off, there is a mismatch between group and center of mass array
fix a bug in projecting the inertia tensor of directional atom in rigibody into rigidbody's body frame (previous commit is wrong)
fix a bug in projecting the inertia tensor of directional atom in rigibody into rigidbody's body frame
Rotation matrix multiplication order error
xemacs has been drafted to perform our indentation services
reactionfield get fixed
begin bug fix
adding dynamicProps
(1) complete section parser's error message (2) add GhostTorsion (3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
port to SGI platform
merging new_design branch into OOPSE-2.0
change the #include in source files
Import of OOPSE v. 2.0
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