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

Comparing:
trunk/src/primitives/StuntDouble.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 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 926 | Line 927 | namespace OpenMD{
927		*/
928		void addZangle(RealType angle, int snapshotNo) {
929		((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] += angle;
930	+	}
931	+
932	+
933	+	/**
934	+	* Returns the previous fluctuating charge of this stuntDouble
935	+	* @return the fluctuating charge of this stuntDouble
936	+	*/
937	+	RealType getPrevFlucQPos() {
938	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_];
939	+	}
940	+
941	+	/**
942	+	* Returns the current fluctuating charge of this stuntDouble
943	+	* @return the fluctuating charge of this stuntDouble
944	+	*/
945	+	RealType getFlucQPos() {
946	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_];
947	+	}
948	+
949	+	/**
950	+	* Returns the fluctuating charge of this stuntDouble in specified snapshot
951	+	* @return the fluctuating charge of this stuntDouble
952	+	* @param snapshotNo
953	+	*/
954	+	RealType getFlucQPos(int snapshotNo) {
955	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_];
956	+	}
957	+
958	+	/**
959	+	* Sets  the previous fluctuating charge of this stuntDouble
960	+	* @param charge  new fluctuating charge
961	+	* @see #getflucQPos
962	+	*/
963	+	void setPrevFlucQPos(RealType charge) {
964	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] = charge;
965	+	}
966	+
967	+	/**
968	+	* Sets  the current fluctuating charge of this stuntDouble
969	+	* @param charge  new fluctuating charge
970	+	*/
971	+	void setFlucQPos(RealType charge) {
972	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] = charge;
973	+	}
974	+
975	+	/**
976	+	* Sets  the fluctuating charge of this stuntDouble in specified snapshot
977	+	* @param charge fluctuating charge to be set
978	+	* @param snapshotNo
979	+	* @see #getflucQPos
980	+	*/
981	+	void setFlucQPos(RealType charge, int snapshotNo) {
982	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] = charge;
983	+	}
984	+
985	+	/**
986	+	* Adds fluctuating charge into the previous fluctuating charge of this stuntDouble
987	+	* @param charge  new fluctuating charge
988	+	* @see #getflucQPos
989	+	*/
990	+	void addPrevFlucQPos(RealType charge) {
991	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] += charge;
992	+	}
993	+
994	+	/**
995	+	* Adds fluctuating charge into the current fluctuating charge of this stuntDouble
996	+	* @param charge  new fluctuating charge
997	+	*/
998	+	void addFlucQPos(RealType charge) {
999	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] += charge;
1000	+	}
1001	+
1002	+	/**
1003	+	* Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot
1004	+	* @param value fluctuating charge to be add
1005	+	* @param snapshotNo
1006	+	* @see #getflucQPos
1007	+	*/
1008	+	void addflucQPos(RealType charge, int snapshotNo) {
1009	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] += charge;
1010	+	}
1011	+
1012	+
1013	+	/**
1014	+	* Returns the previous charge velocity of this stuntDouble
1015	+	* @return the charge velocity of this stuntDouble
1016	+	*/
1017	+	RealType getPrevFlucQVel() {
1018	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_];
1019	+	}
1020	+
1021	+	/**
1022	+	* Returns the current charge velocity of this stuntDouble
1023	+	* @return the charge velocity of this stuntDouble
1024	+	*/
1025	+	RealType getFlucQVel() {
1026	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_];
1027	+	}
1028	+
1029	+	/**
1030	+	* Returns the charge velocity of this stuntDouble in specified snapshot
1031	+	* @return the charge velocity of this stuntDouble
1032	+	* @param snapshotNo
1033	+	*/
1034	+	RealType getFlucQVel(int snapshotNo) {
1035	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_];
1036	+	}
1037	+
1038	+	/**
1039	+	* Sets  the previous charge velocity of this stuntDouble
1040	+	* @param cvel  new charge velocity
1041	+	* @see #getflucQVel
1042	+	*/
1043	+	void setPrevFlucQVel(RealType cvel) {
1044	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
1045	+	}
1046	+
1047	+	/**
1048	+	* Sets  the current charge velocity of this stuntDouble
1049	+	* @param cvel  new charge velocity
1050	+	*/
1051	+	void setFlucQVel(RealType cvel) {
1052	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
1053	+	}
1054	+
1055	+	/**
1056	+	* Sets  the charge velocity of this stuntDouble in specified snapshot
1057	+	* @param cvel charge velocity to be set
1058	+	* @param snapshotNo
1059	+	* @see #getflucQVel
1060	+	*/
1061	+	void setFlucQVel(RealType cvel, int snapshotNo) {
1062	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] = cvel;
1063	+	}
1064	+
1065	+	/**
1066	+	* Adds charge velocity into the previous charge velocity of this stuntDouble
1067	+	* @param cvel  new charge velocity
1068	+	* @see #getflucQVel
1069	+	*/
1070	+	void addPrevFlucQVel(RealType cvel) {
1071	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
1072	+	}
1073	+
1074	+	/**
1075	+	* Adds charge velocity into the current charge velocity of this stuntDouble
1076	+	* @param cvel  new charge velocity
1077	+	*/
1078	+	void addFlucQVel(RealType cvel) {
1079	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
1080	+	}
1081	+
1082	+	/**
1083	+	* Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot
1084	+	* @param value charge velocity to be add
1085	+	* @param snapshotNo
1086	+	* @see #getflucQVel
1087	+	*/
1088	+	void addflucQVel(RealType cvel, int snapshotNo) {
1089	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] += cvel;
1090		}
1091
1092	+
1093	+	/**
1094	+	* Returns the previous charge force of this stuntDouble
1095	+	* @return the charge force of this stuntDouble
1096	+	*/
1097	+	RealType getPrevFlucQFrc() {
1098	+	return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_];
1099	+	}
1100	+
1101	+	/**
1102	+	* Returns the current charge force of this stuntDouble
1103	+	* @return the charge force of this stuntDouble
1104	+	*/
1105	+	RealType getFlucQFrc() {
1106	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_];
1107	+	}
1108	+
1109	+	/**
1110	+	* Returns the charge force of this stuntDouble in specified snapshot
1111	+	* @return the charge force of this stuntDouble
1112	+	* @param snapshotNo
1113	+	*/
1114	+	RealType getFlucQFrc(int snapshotNo) {
1115	+	return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_];
1116	+	}
1117	+
1118	+	/**
1119	+	* Sets  the previous charge force of this stuntDouble
1120	+	* @param cfrc  new charge force
1121	+	* @see #getflucQFrc
1122	+	*/
1123	+	void setPrevFlucQFrc(RealType cfrc) {
1124	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
1125	+	}
1126	+
1127	+	/**
1128	+	* Sets  the current charge force of this stuntDouble
1129	+	* @param cfrc  new charge force
1130	+	*/
1131	+	void setFlucQFrc(RealType cfrc) {
1132	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
1133	+	}
1134	+
1135	+	/**
1136	+	* Sets  the charge force of this stuntDouble in specified snapshot
1137	+	* @param cfrc charge force to be set
1138	+	* @param snapshotNo
1139	+	* @see #getflucQFrc
1140	+	*/
1141	+	void setFlucQFrc(RealType cfrc, int snapshotNo) {
1142	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] = cfrc;
1143	+	}
1144	+
1145	+	/**
1146	+	* Adds charge force into the previous charge force of this stuntDouble
1147	+	* @param cfrc  new charge force
1148	+	* @see #getflucQFrc
1149	+	*/
1150	+	void addPrevFlucQFrc(RealType cfrc) {
1151	+	((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
1152	+	}
1153	+
1154	+	/**
1155	+	* Adds charge force into the current charge force of this stuntDouble
1156	+	* @param cfrc  new charge force
1157	+	*/
1158	+	void addFlucQFrc(RealType cfrc) {
1159	+	((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
1160	+	}
1161	+
1162	+	/**
1163	+	* Adds charge force into the charge force of this stuntDouble in specified snapshot
1164	+	* @param value charge force to be add
1165	+	* @param snapshotNo
1166	+	* @see #getflucQFrc
1167	+	*/
1168	+	void addflucQFrc(RealType cfrc, int snapshotNo) {
1169	+	((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] += cfrc;
1170	+	}
1171	+
1172	+
1173	+
1174	+
1175		/** Set the force of this stuntDouble to zero */
1176		void zeroForcesAndTorques();
1177		/**

Comparing:
trunk/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

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