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root/OpenMD/trunk/src/utils/MoLocator.hpp

Comparing trunk/src/utils/MoLocator.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 35 | Line 35
35		*
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).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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		#ifndef UTILS_MOLOCATOR_HPP
43	–
44		#define UTILS_MOLOCATOR_HPP
45
46		#include <vector>
#	Line 51 | Line 51
51		#include "primitives/Molecule.hpp"
52		#include "math/SquareMatrix3.hpp"
53		#include "math/Vector3.hpp"
54	<	#include "UseTheForce/ForceField.hpp"
54	>	#include "brains/ForceField.hpp"
55	>
56		namespace OpenMD {
57	<	//convert lattice vector to rotation matrix
57	<	RealType getAtomMass(const std::string& at, ForceField* myFF);
58	<	RealType getMolMass(MoleculeStamp *molStamp, ForceField *myFF);
59	<	RotMat3x3d latVec2RotMat(const Vector3d& lv);
57	>
58		class MoLocator{
59		public:
60		MoLocator( MoleculeStamp* theStamp, ForceField* theFF);
61		void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol);
62	+	static RealType getMolMass(MoleculeStamp *molStamp, ForceField *myFF);
63	+
64		private:
65		void calcRef( void );
66	+	static RealType getAtomMass(const std::string& at, ForceField* myFF);
67	+	RotMat3x3d latVec2RotMat(const Vector3d& lv); ///< convert lattice vector to rotation matrix
68	+
69		MoleculeStamp* myStamp;
70
71		ForceField* myFF;
72		std::vector<Vector3d> refCoords;
73		int nIntegrableObjects;
71	–
74		};
73	–
75		}
76		#endif
77

Comparing trunk/src/utils/MoLocator.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
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