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Comparing branches/development/src/primitives/StuntDouble.hpp (file contents):
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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).          
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   */
# Line 107 | Line 107 | namespace OpenMD{
107  
108      /**
109       * Sets the global index of this stuntDouble.
110 <     * @param new global index to be set
110 >     * @param index new global index to be set
111       */
112      void setGlobalIndex(int index) {
113        globalIndex_ = index;
# Line 904 | Line 904 | namespace OpenMD{
904      /**
905       * Sets  the previous fluctuating charge of this stuntDouble
906       * @param charge  new fluctuating charge
907 <     * @see #getflucQPos
907 >     * @see #getFlucQPos
908       */        
909      void setPrevFlucQPos(RealType charge) {
910        ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] = charge;
# Line 922 | Line 922 | namespace OpenMD{
922       * Sets  the fluctuating charge of this stuntDouble in specified snapshot
923       * @param charge fluctuating charge to be set
924       * @param snapshotNo
925 <     * @see #getflucQPos
925 >     * @see #getFlucQPos
926       */        
927      void setFlucQPos(RealType charge, int snapshotNo) {
928        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] = charge;
# Line 931 | Line 931 | namespace OpenMD{
931      /**
932       * Adds fluctuating charge into the previous fluctuating charge of this stuntDouble
933       * @param charge  new fluctuating charge
934 <     * @see #getflucQPos
934 >     * @see #getFlucQPos
935       */        
936      void addPrevFlucQPos(RealType charge) {
937        ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] += charge;
# Line 947 | Line 947 | namespace OpenMD{
947  
948      /**
949       * Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot
950 <     * @param value fluctuating charge to be add
950 >     * @param charge fluctuating charge to be add
951       * @param snapshotNo
952 <     * @see #getflucQPos
952 >     * @see #getFlucQPos
953       */        
954      void addflucQPos(RealType charge, int snapshotNo) {
955        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] += charge;
# Line 984 | Line 984 | namespace OpenMD{
984      /**
985       * Sets  the previous charge velocity of this stuntDouble
986       * @param cvel  new charge velocity
987 <     * @see #getflucQVel
987 >     * @see #getFlucQVel
988       */        
989      void setPrevFlucQVel(RealType cvel) {
990        ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
# Line 1002 | Line 1002 | namespace OpenMD{
1002       * Sets  the charge velocity of this stuntDouble in specified snapshot
1003       * @param cvel charge velocity to be set
1004       * @param snapshotNo
1005 <     * @see #getflucQVel
1005 >     * @see #getFlucQVel
1006       */        
1007      void setFlucQVel(RealType cvel, int snapshotNo) {
1008        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] = cvel;
# Line 1011 | Line 1011 | namespace OpenMD{
1011      /**
1012       * Adds charge velocity into the previous charge velocity of this stuntDouble
1013       * @param cvel  new charge velocity
1014 <     * @see #getflucQVel
1014 >     * @see #getFlucQVel
1015       */        
1016      void addPrevFlucQVel(RealType cvel) {
1017        ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
# Line 1027 | Line 1027 | namespace OpenMD{
1027  
1028      /**
1029       * Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot
1030 <     * @param value charge velocity to be add
1030 >     * @param cvel charge velocity to be add
1031       * @param snapshotNo
1032 <     * @see #getflucQVel
1032 >     * @see #getFlucQVel
1033       */        
1034      void addflucQVel(RealType cvel, int snapshotNo) {
1035        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] += cvel;
# Line 1064 | Line 1064 | namespace OpenMD{
1064      /**
1065       * Sets  the previous charge force of this stuntDouble
1066       * @param cfrc  new charge force
1067 <     * @see #getflucQFrc
1067 >     * @see #getFlucQFrc
1068       */        
1069      void setPrevFlucQFrc(RealType cfrc) {
1070        ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
# Line 1082 | Line 1082 | namespace OpenMD{
1082       * Sets  the charge force of this stuntDouble in specified snapshot
1083       * @param cfrc charge force to be set
1084       * @param snapshotNo
1085 <     * @see #getflucQFrc
1085 >     * @see #getFlucQFrc
1086       */        
1087      void setFlucQFrc(RealType cfrc, int snapshotNo) {
1088        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] = cfrc;
# Line 1090 | Line 1090 | namespace OpenMD{
1090  
1091      /**
1092       * Adds charge force into the previous charge force of this stuntDouble
1093 <     * @param cfrc  new charge force
1094 <     * @see #getflucQFrc
1093 >     * @param cfrc   charge force to be added
1094 >     * @see #getFlucQFrc
1095       */        
1096      void addPrevFlucQFrc(RealType cfrc) {
1097        ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
# Line 1099 | Line 1099 | namespace OpenMD{
1099        
1100      /**
1101       * Adds charge force into the current charge force of this stuntDouble
1102 <     * @param cfrc  new charge force
1102 >     * @param cfrc   charge force to be added
1103       */        
1104      void addFlucQFrc(RealType cfrc) {
1105        ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
# Line 1107 | Line 1107 | namespace OpenMD{
1107  
1108      /**
1109       * Adds charge force into the charge force of this stuntDouble in specified snapshot
1110 <     * @param value charge force to be add
1110 >     * @param cfrc charge force to be added
1111       * @param snapshotNo
1112 <     * @see #getflucQFrc
1112 >     * @see #getFlucQFrc
1113       */        
1114      void addflucQFrc(RealType cfrc, int snapshotNo) {
1115        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] += cfrc;
# Line 1142 | Line 1142 | namespace OpenMD{
1142      }
1143  
1144      /**
1145 <     * Sets  the previous electric field of this stuntDouble
1146 <     * @param pos  new electric field
1145 >     * Sets the previous electric field of this stuntDouble
1146 >     * @param eField  new electric field
1147       * @see #getElectricField
1148       */        
1149 <    void setPrevElectricField(const Vector3d& pos) {
1150 <      ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_] = pos;
1149 >    void setPrevElectricField(const Vector3d& eField) {
1150 >      ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_] = eField;
1151      }
1152        
1153      /**
1154 <     * Sets  the current electric field of this stuntDouble
1155 <     * @param pos  new electric field
1154 >     * Sets the current electric field of this stuntDouble
1155 >     * @param eField  new electric field
1156       */        
1157 <    void setElectricField(const Vector3d& pos) {
1158 <      DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
1159 <      data.electricField[localIndex_] = pos;
1160 <      //((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_] = pos;
1157 >    void setElectricField(const Vector3d& eField) {
1158 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_] = eField;
1159      }
1160  
1161      /**
1162 <     * Sets  the electric field of this stuntDouble in specified snapshot
1163 <     * @param pos electric field to be set
1162 >     * Sets the electric field of this stuntDouble in specified snapshot
1163 >     * @param eField electric field to be set
1164       * @param snapshotNo
1165       * @see #getElectricField
1166       */        
1167 <    void setElectricField(const Vector3d& pos, int snapshotNo) {
1167 >    void setElectricField(const Vector3d& eField, int snapshotNo) {
1168 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_] = eField;
1169 >    }
1170  
1171 <      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_] = pos;
1172 <
1171 >    /**
1172 >     * Adds electric field into the previous electric field of this
1173 >     * stuntDouble
1174 >     *
1175 >     * @param eField new electric field
1176 >     * @see #getElectricField
1177 >     */        
1178 >    void addPrevEelectricField(const Vector3d& eField) {
1179 >      ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_] += eField;
1180      }
1181 +      
1182 +    /**
1183 +     * Adds electric field into the current electric field of this stuntDouble
1184 +     * @param eField  new electric field
1185 +     */        
1186 +    void addElectricField(const Vector3d& eField) {
1187 +      ((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_] += eField;
1188 +    }
1189  
1190 +    /**
1191 +     * Adds electric field into the electric field of this stuntDouble in specified snapshot
1192 +     *
1193 +     * @param eField electric field to be added
1194 +     * @param snapshotNo
1195 +     * @see #getElectricField
1196 +     */        
1197 +    void addElectricField(const Vector3d& eField, int snapshotNo) {
1198 +      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_] += eField;
1199 +    }      
1200  
1201 +
1202      /** Set the force of this stuntDouble to zero */
1203      void zeroForcesAndTorques();
1204      /**

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