[ViewVC] Diff of: OpenMD/branches/development/src/primitives/RigidBody.hpp

Comparing:
trunk/src/primitives/RigidBody.hpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/primitives/RigidBody.hpp (file contents), Revision 1794 by gezelter, Thu Sep 6 19:44:06 2012 UTC

#	Line 36 \| Line 36
36		* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38		* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4] Vardeman & Gezelter, in progress (2009).
39	>	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	>	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 95 \| Line 96 \| namespace OpenMD{
96		*/
97		virtual Mat3x3d getI();
98
98	–
99	–	/** Sets the internal unit frame of this stuntdouble by three euler angles */
100	–	void setElectroFrameFromEuler(RealType phi, RealType theta, RealType psi);
101	–
99		/**
100		* Returns the gradient of this stuntdouble
101		* @return the inertia tensor of this stuntdouble
#	Line 116 \| Line 113 \| namespace OpenMD{
113		/** Converts Atomic forces and torques to total forces and torques */
114		void calcForcesAndTorques();
115
116	<	/** Converts Atomic forces and torques to total forces and torques and computes the rigid body contribution to the virial. Returns the rigid body contribution to the virial as a 3x3 matrix. */
116	>	/**
117	>	Converts Atomic forces and torques to total forces and torques
118	>	and computes the rigid body contribution to the virial.
119	>	Returns the rigid body contribution to the virial as a 3x3
120	>	matrix.
121	>	*/
122		Mat3x3d calcForcesAndTorquesAndVirial();
123	<
123	>
124		/** update the positions of atoms belong to this rigidbody */
125		void updateAtoms();
126

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