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

Comparing:
trunk/src/primitives/StuntDouble.hpp (file contents), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (file contents), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
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).
40		*/
41
42		/**
#	Line 58 | Line 58
58		#include "utils/PropertyMap.hpp"
59		#include "brains/Snapshot.hpp"
60		#include "brains/SnapshotManager.hpp"
61	<	namespace oopse{
61	>	namespace OpenMD{
62
63
64
#	Line 760 | Line 760 | namespace oopse{
760		*/
761		void addTrq(const Vector3d& trq, int snapshotNo) {
762		((snapshotMan_->getSnapshot(snapshotNo))->*storage_).torque[localIndex_] += trq;
763	+	}
764	+
765	+
766	+
767	+	/**
768	+	* Returns the previous particlePot of this stuntDouble
769	+	* @return the particlePot of this stuntDouble
770	+	*/
771	+	RealType getPrevParticlePot() {
772	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_];
773	+	}
774	+
775	+	/**
776	+	* Returns the current particlePot of this stuntDouble
777	+	* @return the particlePot of this stuntDouble
778	+	*/
779	+	RealType getParticlePot() {
780	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_];
781	+	}
782	+
783	+	/**
784	+	* Returns the particlePot of this stuntDouble in specified snapshot
785	+	*
786	+	* @return the particlePot of this stuntDouble
787	+	* @param snapshotNo
788	+	*/
789	+	RealType getParticlePot(int snapshotNo) {
790	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_];
791	+	}
792	+
793	+	/**
794	+	* Sets  the previous particlePot of this stuntDouble
795	+	*
796	+	* @param particlePot  new particlePot
797	+	* @see #getParticlePot
798	+	*/
799	+	void setPrevParticlePot(const RealType& particlePot) {
800	+	((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] = particlePot;
801	+	}
802	+
803	+	/**
804	+	* Sets  the current particlePot of this stuntDouble
805	+	* @param particlePot  new particlePot
806	+	*/
807	+	void setParticlePot(const RealType& particlePot) {
808	+	((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] = particlePot;
809	+	}
810	+
811	+	/**
812	+	* Sets  the particlePot of this stuntDouble in specified snapshot
813	+	*
814	+	* @param particlePot particlePot to be set
815	+	* @param snapshotNo
816	+	* @see #getParticlePot
817	+	*/
818	+	void setParticlePot(const RealType& particlePot, int snapshotNo) {
819	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] = particlePot;
820	+	}
821	+
822	+	/**
823	+	* Adds particlePot into the previous particlePot of this stuntDouble
824	+	*
825	+	* @param particlePot  new particlePot
826	+	* @see #getParticlePot
827	+	*/
828	+	void addPrevParticlePot(const RealType& particlePot) {
829	+	((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] += particlePot;
830	+	}
831	+
832	+	/**
833	+	* Adds particlePot into the current particlePot of this stuntDouble
834	+	* @param particlePot  new particlePot
835	+	*/
836	+	void addParticlePot(const RealType& particlePot) {
837	+	((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] += particlePot;
838	+	}
839	+
840	+	/**
841	+	* Adds particlePot into the particlePot of this stuntDouble in specified snapshot
842	+	*
843	+	* @param particlePot particlePot to be add
844	+	* @param snapshotNo
845	+	* @see #getParticlePot
846	+	*/
847	+	void addParticlePot(const RealType& particlePot, int snapshotNo) {
848	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] += particlePot;
849		}
850
851
#	Line 925 | Line 1011 | namespace oopse{
1011		}
1012
1013		/**
928	–	* Returns the previous particle potential of this stuntDouble
929	–	* @return the particle potential of this stuntDouble
930	–	*/
931	–	RealType getPrevParticlePot() {
932	–	return ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_];
933	–	}
934	–
935	–	/**
936	–	* Returns the current particle potential of this stuntDouble
937	–	* @return the particle potential of this stuntDouble
938	–	*/
939	–	RealType getParticlePot() {
940	–	return ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_];
941	–	}
942	–
943	–	/**
944	–	* Returns the particle potential of this stuntDouble in specified snapshot
945	–	* @return the particle potential of this stuntDouble
946	–	* @param snapshotNo
947	–	*/
948	–	RealType getParticlePot(int snapshotNo) {
949	–	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_];
950	–	}
951	–
952	–	/**
953	–	* Sets  the previous particle potential of this stuntDouble
954	–	* @param po tnew particle potential
955	–	* @see #getParticlePot
956	–	*/
957	–	void setPrevParticlePot(RealType pot) {
958	–	((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] = pot;
959	–	}
960	–
961	–	/**
962	–	* Sets  the current velocity of this stuntDouble
963	–	* @param vel  new velocity
964	–	*/
965	–	void setParticlePot(RealType pot) {
966	–	((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] = pot;
967	–	}
968	–
969	–	/**
970	–	* Sets  the particle potential of this stuntDouble in specified snapshot
971	–	* @param pot potential to be set
972	–	* @param snapshotNo
973	–	* @see #getVel
974	–	*/
975	–	void setParticlePot(RealType pot, int snapshotNo) {
976	–	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] = pot;
977	–	}
978	–
979	–	/**
1014		* <p>
1015	<	* The purpose of the Visitor Pattern is to encapsulate an operation that you want to perform on
1016	<	* the elements of a data structure. In this way, you can change the operation being performed
1017	<	* on a structure without the need of changing the classes of the elements that you are operating
1018	<	* on. Using a Visitor pattern allows you to decouple the classes for the data structure and the
1019	<	* algorithms used upon them
1015	>	* The purpose of the Visitor Pattern is to encapsulate an
1016	>	* operation that you want to perform on the elements of a data
1017	>	* structure. In this way, you can change the operation being
1018	>	* performed on a structure without the need of changing the
1019	>	* classes of the elements that you are operating on. Using a
1020	>	* Visitor pattern allows you to decouple the classes for the data
1021	>	* structure and the algorithms used upon them
1022		* </p>
1023		* @param v visitor
1024		*/
#	Line 1053 | Line 1089 | namespace oopse{
1089		PropertyMap properties_;
1090		};
1091
1092	<	}//end namespace oopse
1092	>	}//end namespace OpenMD
1093		#endif //PRIMITIVES_STUNTDOUBLE_HPP

Comparing:
trunk/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

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