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

Comparing:
trunk/src/primitives/StuntDouble.hpp (file contents), Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (file contents), Revision 1714 by gezelter, Sat May 19 18:12:46 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 848 | Line 849 | namespace oopse{
849		((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] += particlePot;
850		}
851
851	–
852		/**
853	<	* Returns the previous z-angle of this stuntDouble
854	<	* @return the z-angle of this stuntDouble
853	>	* Returns the previous fluctuating charge of this stuntDouble
854	>	* @return the fluctuating charge of this stuntDouble
855		*/
856	<	RealType getPrevZangle() {
857	<	return ((snapshotMan_->getPrevSnapshot())->*storage_).zAngle[localIndex_];
856	>	RealType getPrevFlucQPos() {
857	>	return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_];
858		}
859
860		/**
861	<	* Returns the current z-angle of this stuntDouble
862	<	* @return the z-angle of this stuntDouble
861	>	* Returns the current fluctuating charge of this stuntDouble
862	>	* @return the fluctuating charge of this stuntDouble
863		*/
864	<	RealType getZangle() {
865	<	return ((snapshotMan_->getCurrentSnapshot())->*storage_).zAngle[localIndex_];
864	>	RealType getFlucQPos() {
865	>	return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_];
866		}
867
868		/**
869	<	* Returns the z-angle of this stuntDouble in specified snapshot
870	<	* @return the z-angle of this stuntDouble
869	>	* Returns the fluctuating charge of this stuntDouble in specified snapshot
870	>	* @return the fluctuating charge of this stuntDouble
871		* @param snapshotNo
872		*/
873	<	RealType getZangle(int snapshotNo) {
874	<	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_];
873	>	RealType getFlucQPos(int snapshotNo) {
874	>	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_];
875		}
876
877		/**
878	<	* Sets  the previous z-angle of this stuntDouble
879	<	* @param angle  new z-angle
880	<	* @see #getZangle
878	>	* Sets  the previous fluctuating charge of this stuntDouble
879	>	* @param charge  new fluctuating charge
880	>	* @see #getflucQPos
881		*/
882	<	void setPrevZangle(RealType angle) {
883	<	((snapshotMan_->getPrevSnapshot())->*storage_).zAngle[localIndex_] = angle;
882	>	void setPrevFlucQPos(RealType charge) {
883	>	((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] = charge;
884		}
885
886		/**
887	<	* Sets  the current z-angle of this stuntDouble
888	<	* @param angle  new z-angle
887	>	* Sets  the current fluctuating charge of this stuntDouble
888	>	* @param charge  new fluctuating charge
889		*/
890	<	void setZangle(RealType angle) {
891	<	((snapshotMan_->getCurrentSnapshot())->*storage_).zAngle[localIndex_] = angle;
890	>	void setFlucQPos(RealType charge) {
891	>	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] = charge;
892		}
893
894		/**
895	<	* Sets  the z-angle of this stuntDouble in specified snapshot
896	<	* @param angle z-angle to be set
895	>	* Sets  the fluctuating charge of this stuntDouble in specified snapshot
896	>	* @param charge fluctuating charge to be set
897		* @param snapshotNo
898	<	* @see #getZangle
898	>	* @see #getflucQPos
899		*/
900	<	void setZangle(RealType angle, int snapshotNo) {
901	<	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] = angle;
900	>	void setFlucQPos(RealType charge, int snapshotNo) {
901	>	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] = charge;
902		}
903
904		/**
905	<	* Adds z-angle into the previous z-angle of this stuntDouble
906	<	* @param angle  new z-angle
907	<	* @see #getZangle
905	>	* Adds fluctuating charge into the previous fluctuating charge of this stuntDouble
906	>	* @param charge  new fluctuating charge
907	>	* @see #getflucQPos
908		*/
909	<	void addPrevZangle(RealType angle) {
910	<	((snapshotMan_->getPrevSnapshot())->*storage_).zAngle[localIndex_] += angle;
909	>	void addPrevFlucQPos(RealType charge) {
910	>	((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] += charge;
911		}
912
913		/**
914	<	* Adds z-angle into the current z-angle of this stuntDouble
915	<	* @param angle  new z-angle
914	>	* Adds fluctuating charge into the current fluctuating charge of this stuntDouble
915	>	* @param charge  new fluctuating charge
916		*/
917	<	void addZangle(RealType angle) {
918	<	((snapshotMan_->getCurrentSnapshot())->*storage_).zAngle[localIndex_] += angle;
917	>	void addFlucQPos(RealType charge) {
918	>	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] += charge;
919		}
920
921		/**
922	<	* Adds z-angle into the z-angle of this stuntDouble in specified snapshot
923	<	* @param angle z-angle to be add
922	>	* Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot
923	>	* @param value fluctuating charge to be add
924		* @param snapshotNo
925	<	* @see #getZangle
925	>	* @see #getflucQPos
926		*/
927	<	void addZangle(RealType angle, int snapshotNo) {
928	<	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] += angle;
927	>	void addflucQPos(RealType charge, int snapshotNo) {
928	>	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] += charge;
929	>	}
930	>
931	>
932	>	/**
933	>	* Returns the previous charge velocity of this stuntDouble
934	>	* @return the charge velocity of this stuntDouble
935	>	*/
936	>	RealType getPrevFlucQVel() {
937	>	return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_];
938	>	}
939	>
940	>	/**
941	>	* Returns the current charge velocity of this stuntDouble
942	>	* @return the charge velocity of this stuntDouble
943	>	*/
944	>	RealType getFlucQVel() {
945	>	return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_];
946	>	}
947	>
948	>	/**
949	>	* Returns the charge velocity of this stuntDouble in specified snapshot
950	>	* @return the charge velocity of this stuntDouble
951	>	* @param snapshotNo
952	>	*/
953	>	RealType getFlucQVel(int snapshotNo) {
954	>	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_];
955	>	}
956	>
957	>	/**
958	>	* Sets  the previous charge velocity of this stuntDouble
959	>	* @param cvel  new charge velocity
960	>	* @see #getflucQVel
961	>	*/
962	>	void setPrevFlucQVel(RealType cvel) {
963	>	((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
964	>	}
965	>
966	>	/**
967	>	* Sets  the current charge velocity of this stuntDouble
968	>	* @param cvel  new charge velocity
969	>	*/
970	>	void setFlucQVel(RealType cvel) {
971	>	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
972	>	}
973	>
974	>	/**
975	>	* Sets  the charge velocity of this stuntDouble in specified snapshot
976	>	* @param cvel charge velocity to be set
977	>	* @param snapshotNo
978	>	* @see #getflucQVel
979	>	*/
980	>	void setFlucQVel(RealType cvel, int snapshotNo) {
981	>	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] = cvel;
982	>	}
983	>
984	>	/**
985	>	* Adds charge velocity into the previous charge velocity of this stuntDouble
986	>	* @param cvel  new charge velocity
987	>	* @see #getflucQVel
988	>	*/
989	>	void addPrevFlucQVel(RealType cvel) {
990	>	((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
991	>	}
992	>
993	>	/**
994	>	* Adds charge velocity into the current charge velocity of this stuntDouble
995	>	* @param cvel  new charge velocity
996	>	*/
997	>	void addFlucQVel(RealType cvel) {
998	>	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
999	>	}
1000	>
1001	>	/**
1002	>	* Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot
1003	>	* @param value charge velocity to be add
1004	>	* @param snapshotNo
1005	>	* @see #getflucQVel
1006	>	*/
1007	>	void addflucQVel(RealType cvel, int snapshotNo) {
1008	>	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] += cvel;
1009		}
1010
1011	+
1012	+	/**
1013	+	* Returns the previous charge force of this stuntDouble
1014	+	* @return the charge force of this stuntDouble
1015	+	*/
1016	+	RealType getPrevFlucQFrc() {
1017	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_];
1018	+	}
1019	+
1020	+	/**
1021	+	* Returns the current charge force of this stuntDouble
1022	+	* @return the charge force of this stuntDouble
1023	+	*/
1024	+	RealType getFlucQFrc() {
1025	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_];
1026	+	}
1027	+
1028	+	/**
1029	+	* Returns the charge force of this stuntDouble in specified snapshot
1030	+	* @return the charge force of this stuntDouble
1031	+	* @param snapshotNo
1032	+	*/
1033	+	RealType getFlucQFrc(int snapshotNo) {
1034	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_];
1035	+	}
1036	+
1037	+	/**
1038	+	* Sets  the previous charge force of this stuntDouble
1039	+	* @param cfrc  new charge force
1040	+	* @see #getflucQFrc
1041	+	*/
1042	+	void setPrevFlucQFrc(RealType cfrc) {
1043	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
1044	+	}
1045	+
1046	+	/**
1047	+	* Sets  the current charge force of this stuntDouble
1048	+	* @param cfrc  new charge force
1049	+	*/
1050	+	void setFlucQFrc(RealType cfrc) {
1051	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
1052	+	}
1053	+
1054	+	/**
1055	+	* Sets  the charge force of this stuntDouble in specified snapshot
1056	+	* @param cfrc charge force to be set
1057	+	* @param snapshotNo
1058	+	* @see #getflucQFrc
1059	+	*/
1060	+	void setFlucQFrc(RealType cfrc, int snapshotNo) {
1061	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] = cfrc;
1062	+	}
1063	+
1064	+	/**
1065	+	* Adds charge force into the previous charge force of this stuntDouble
1066	+	* @param cfrc  new charge force
1067	+	* @see #getflucQFrc
1068	+	*/
1069	+	void addPrevFlucQFrc(RealType cfrc) {
1070	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
1071	+	}
1072	+
1073	+	/**
1074	+	* Adds charge force into the current charge force of this stuntDouble
1075	+	* @param cfrc  new charge force
1076	+	*/
1077	+	void addFlucQFrc(RealType cfrc) {
1078	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
1079	+	}
1080	+
1081	+	/**
1082	+	* Adds charge force into the charge force of this stuntDouble in specified snapshot
1083	+	* @param value charge force to be add
1084	+	* @param snapshotNo
1085	+	* @see #getflucQFrc
1086	+	*/
1087	+	void addflucQFrc(RealType cfrc, int snapshotNo) {
1088	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] += cfrc;
1089	+	}
1090	+
1091	+
1092	+	/**
1093	+	* Returns the previous electric field of this stuntDouble
1094	+	* @return the electric field of this stuntDouble
1095	+	*/
1096	+	Vector3d getPrevElectricField() {
1097	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_];
1098	+	}
1099	+
1100	+	/**
1101	+	* Returns the current electric field of this stuntDouble
1102	+	* @return the electric field of this stuntDouble
1103	+	*/
1104	+	Vector3d getElectricField() {
1105	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_];
1106	+	}
1107	+
1108	+	/**
1109	+	* Returns the electric field of this stuntDouble in specified snapshot
1110	+	* @return the electric field of this stuntDouble
1111	+	* @param snapshotNo
1112	+	*/
1113	+	Vector3d getElectricField(int snapshotNo) {
1114	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_];
1115	+	}
1116	+
1117	+	/**
1118	+	* Sets  the previous electric field of this stuntDouble
1119	+	* @param pos  new electric field
1120	+	* @see #getElectricField
1121	+	*/
1122	+	void setPrevElectricField(const Vector3d& pos) {
1123	+	((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_] = pos;
1124	+	}
1125	+
1126	+	/**
1127	+	* Sets  the current electric field of this stuntDouble
1128	+	* @param pos  new electric field
1129	+	*/
1130	+	void setElectricField(const Vector3d& pos) {
1131	+	DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
1132	+	data.electricField[localIndex_] = pos;
1133	+	//((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_] = pos;
1134	+	}
1135	+
1136	+	/**
1137	+	* Sets  the electric field of this stuntDouble in specified snapshot
1138	+	* @param pos electric field to be set
1139	+	* @param snapshotNo
1140	+	* @see #getElectricField
1141	+	*/
1142	+	void setElectricField(const Vector3d& pos, int snapshotNo) {
1143	+
1144	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_] = pos;
1145	+
1146	+	}
1147	+
1148	+
1149		/** Set the force of this stuntDouble to zero */
1150		void zeroForcesAndTorques();
1151		/**
#	Line 1089 | Line 1307 | namespace oopse{
1307		PropertyMap properties_;
1308		};
1309
1310	<	}//end namespace oopse
1310	>	}//end namespace OpenMD
1311		#endif //PRIMITIVES_STUNTDOUBLE_HPP

Comparing:
trunk/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1714 by gezelter, Sat May 19 18:12:46 2012 UTC

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