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root/OpenMD/branches/development/src/primitives/RigidBody.hpp

Comparing:
trunk/src/primitives/RigidBody.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/RigidBody.hpp (file contents), Revision 1808 by gezelter, Mon Oct 22 20:42:10 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
105	<	* @see #setI
101	>	* @return the gradient of this stuntdouble
102		*/
103		virtual std::vector<RealType> getGrad();
104
#	Line 116 | Line 112 | namespace OpenMD{
112		/** Converts Atomic forces and torques to total forces and torques */
113		void calcForcesAndTorques();
114
115	<	/** 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. */
115	>	/**
116	>	Converts Atomic forces and torques to total forces and torques
117	>	and computes the rigid body contribution to the virial.
118	>	Returns the rigid body contribution to the virial as a 3x3
119	>	matrix.
120	>	*/
121		Mat3x3d calcForcesAndTorquesAndVirial();
122	<
122	>
123		/** update the positions of atoms belong to this rigidbody */
124		void updateAtoms();
125
#	Line 149 | Line 150 | namespace OpenMD{
150		/**
151		* Returns the atoms of this rigid body
152		* @return the atoms of this rigid body in a vector
153	<	* @deprecate
153	>	* @deprecated
154		*/
155		std::vector<Atom*> getAtoms() {
156		return atoms_;

Comparing:
trunk/src/primitives/RigidBody.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/RigidBody.hpp (property svn:keywords), Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

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