ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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 1701 by kstocke1, Thu Apr 5 19:37:58 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 58 | Line 59
59		#include "utils/PropertyMap.hpp"
60		#include "brains/Snapshot.hpp"
61		#include "brains/SnapshotManager.hpp"
62	<	namespace oopse{
62	>	namespace OpenMD{
63
64
65
#	Line 761 | Line 762 | namespace oopse{
762		void addTrq(const Vector3d& trq, int snapshotNo) {
763		((snapshotMan_->getSnapshot(snapshotNo))->*storage_).torque[localIndex_] += trq;
764		}
765	+
766	+
767	+
768	+	/**
769	+	* Returns the previous particlePot of this stuntDouble
770	+	* @return the particlePot of this stuntDouble
771	+	*/
772	+	RealType getPrevParticlePot() {
773	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_];
774	+	}
775	+
776	+	/**
777	+	* Returns the current particlePot of this stuntDouble
778	+	* @return the particlePot of this stuntDouble
779	+	*/
780	+	RealType getParticlePot() {
781	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_];
782	+	}
783
784	+	/**
785	+	* Returns the particlePot of this stuntDouble in specified snapshot
786	+	*
787	+	* @return the particlePot of this stuntDouble
788	+	* @param snapshotNo
789	+	*/
790	+	RealType getParticlePot(int snapshotNo) {
791	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_];
792	+	}
793
794		/**
795	+	* Sets  the previous particlePot of this stuntDouble
796	+	*
797	+	* @param particlePot  new particlePot
798	+	* @see #getParticlePot
799	+	*/
800	+	void setPrevParticlePot(const RealType& particlePot) {
801	+	((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] = particlePot;
802	+	}
803	+
804	+	/**
805	+	* Sets  the current particlePot of this stuntDouble
806	+	* @param particlePot  new particlePot
807	+	*/
808	+	void setParticlePot(const RealType& particlePot) {
809	+	((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] = particlePot;
810	+	}
811	+
812	+	/**
813	+	* Sets  the particlePot of this stuntDouble in specified snapshot
814	+	*
815	+	* @param particlePot particlePot to be set
816	+	* @param snapshotNo
817	+	* @see #getParticlePot
818	+	*/
819	+	void setParticlePot(const RealType& particlePot, int snapshotNo) {
820	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] = particlePot;
821	+	}
822	+
823	+	/**
824	+	* Adds particlePot into the previous particlePot of this stuntDouble
825	+	*
826	+	* @param particlePot  new particlePot
827	+	* @see #getParticlePot
828	+	*/
829	+	void addPrevParticlePot(const RealType& particlePot) {
830	+	((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] += particlePot;
831	+	}
832	+
833	+	/**
834	+	* Adds particlePot into the current particlePot of this stuntDouble
835	+	* @param particlePot  new particlePot
836	+	*/
837	+	void addParticlePot(const RealType& particlePot) {
838	+	((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] += particlePot;
839	+	}
840	+
841	+	/**
842	+	* Adds particlePot into the particlePot of this stuntDouble in specified snapshot
843	+	*
844	+	* @param particlePot particlePot to be add
845	+	* @param snapshotNo
846	+	* @see #getParticlePot
847	+	*/
848	+	void addParticlePot(const RealType& particlePot, int snapshotNo) {
849	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] += particlePot;
850	+	}
851	+
852	+
853	+	/**
854		* Returns the previous z-angle of this stuntDouble
855		* @return the z-angle of this stuntDouble
856		*/
#	Line 841 | Line 928 | namespace oopse{
928		void addZangle(RealType angle, int snapshotNo) {
929		((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] += angle;
930		}
931	+
932	+	/**
933	+	* Returns the previous electric field of this stuntDouble
934	+	* @return the electric field of this stuntDouble
935	+	*/
936	+	Vector3d getPrevEField() {
937	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_];
938	+	}
939	+
940	+	/**
941	+	* Returns the current electric field of this stuntDouble
942	+	* @return the electric field of this stuntDouble
943	+	*/
944	+	Vector3d getEField() {
945	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_];
946	+	}
947
948	+	/**
949	+	* Returns the electric field of this stuntDouble in specified snapshot
950	+	* @return the electric field of this stuntDouble
951	+	* @param snapshotNo
952	+	*/
953	+	Vector3d getEField(int snapshotNo) {
954	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_];
955	+	}
956	+
957	+	/**
958	+	* Sets  the previous electric field of this stuntDouble
959	+	* @param electricField  new electric field
960	+	* @see #getEField
961	+	*/
962	+	void setPrevEField(const Vector3d& electricField) {
963	+	((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_] = electricField;
964	+	}
965	+
966	+	/**
967	+	* Sets  the current electric field of this stuntDouble
968	+	* @param electricField  new electric field
969	+	*/
970	+	void setEField(const Vector3d& electricField) {
971	+	DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
972	+	data.electricField[localIndex_] = electricField;
973	+	//((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_] = electricField;
974	+	}
975	+
976	+	/**
977	+	* Sets  the electric field of this stuntDouble in specified snapshot
978	+	* @param electricField electric field to be set
979	+	* @param snapshotNo
980	+	* @see #getEField
981	+	*/
982	+	void setEField(const Vector3d& electricField, int snapshotNo) {
983	+
984	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_] = electricField;
985	+
986	+	}
987	+
988	+
989		/** Set the force of this stuntDouble to zero */
990		void zeroForcesAndTorques();
991		/**
#	Line 925 | Line 1069 | namespace oopse{
1069		}
1070
1071		/**
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	–	/**
1072		* <p>
1073	<	* The purpose of the Visitor Pattern is to encapsulate an operation that you want to perform on
1074	<	* the elements of a data structure. In this way, you can change the operation being performed
1075	<	* on a structure without the need of changing the classes of the elements that you are operating
1076	<	* on. Using a Visitor pattern allows you to decouple the classes for the data structure and the
1077	<	* algorithms used upon them
1073	>	* The purpose of the Visitor Pattern is to encapsulate an
1074	>	* operation that you want to perform on the elements of a data
1075	>	* structure. In this way, you can change the operation being
1076	>	* performed on a structure without the need of changing the
1077	>	* classes of the elements that you are operating on. Using a
1078	>	* Visitor pattern allows you to decouple the classes for the data
1079	>	* structure and the algorithms used upon them
1080		* </p>
1081		* @param v visitor
1082		*/
#	Line 1053 | Line 1147 | namespace oopse{
1147		PropertyMap properties_;
1148		};
1149
1150	<	}//end namespace oopse
1150	>	}//end namespace OpenMD
1151		#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 1701 by kstocke1, Thu Apr 5 19:37:58 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines