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Comparing branches/development/src/primitives/StuntDouble.hpp (file contents):
Revision 1701 by kstocke1, Thu Apr 5 19:37:58 2012 UTC vs.
Revision 1839 by gezelter, Fri Jan 25 15:21:04 2013 UTC

# 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 568 | Line 568 | namespace OpenMD{
568      void setEuler(const Vector3d& euler, int snapshotNo) {
569        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).aMat[localIndex_] = euler;
570      }
571 <      
571 >
572      /**
573 <     * Returns the previous unit vectors of this stuntDouble
574 <     * @return the unit vectors of this stuntDouble
573 >     * Returns the previous dipole vector of this stuntDouble
574 >     * @return the dipole vector of this stuntDouble
575       */    
576 <    RotMat3x3d getPrevElectroFrame() {
577 <      return ((snapshotMan_->getPrevSnapshot())->*storage_).electroFrame[localIndex_];
576 >    Vector3d getPrevDipole() {
577 >      return ((snapshotMan_->getPrevSnapshot())->*storage_).dipole[localIndex_];
578      }
579 <      
579 >    
580      /**
581 <     * Returns the current unit vectors of this stuntDouble
582 <     * @return the unit vectors of this stuntDouble
581 >     * Returns the current dipole vector of this stuntDouble
582 >     * @return the dipole vector of this stuntDouble
583       */    
584 <    RotMat3x3d getElectroFrame() {
585 <      return ((snapshotMan_->getCurrentSnapshot())->*storage_).electroFrame[localIndex_];
584 >    Vector3d getDipole() {
585 >      return ((snapshotMan_->getCurrentSnapshot())->*storage_).dipole[localIndex_];
586      }
587 <
587 >    
588      /**
589 <     * Returns the unit vectors of this stuntDouble in specified snapshot
589 >     * Returns the dipole vector of this stuntDouble in specified snapshot
590       *
591 <     * @return the unit vectors of this stuntDouble
591 >     * @return the dipole vector of this stuntDouble
592       * @param snapshotNo
593       */    
594 <    RotMat3x3d getElectroFrame(int snapshotNo) {
595 <      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electroFrame[localIndex_];
594 >    Vector3d getDipole(int snapshotNo) {
595 >      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).dipole[localIndex_];
596      }
597  
598 +
599      /**
600 +     * Returns the previous quadrupole tensor of this stuntDouble
601 +     * @return the quadrupole tensor of this stuntDouble
602 +     */    
603 +    Mat3x3d getPrevQuadrupole() {
604 +      return ((snapshotMan_->getPrevSnapshot())->*storage_).quadrupole[localIndex_];
605 +    }
606 +    
607 +    /**
608 +     * Returns the current quadrupole tensor of this stuntDouble
609 +     * @return the quadrupole tensor of this stuntDouble
610 +     */    
611 +    Mat3x3d getQuadrupole() {
612 +      return ((snapshotMan_->getCurrentSnapshot())->*storage_).quadrupole[localIndex_];
613 +    }
614 +    
615 +    /**
616 +     * Returns the quadrupole tensor of this stuntDouble in specified snapshot
617 +     *
618 +     * @return the quadrupole tensor of this stuntDouble
619 +     * @param snapshotNo
620 +     */    
621 +    Mat3x3d getQuadrupole(int snapshotNo) {
622 +      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).quadrupole[localIndex_];
623 +    }
624 +        
625 +    /**
626       * Returns the previous force of this stuntDouble
627       * @return the force of this stuntDouble
628       */    
# Line 849 | Line 876 | namespace OpenMD{
876        ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] += particlePot;
877      }      
878  
852 –
879      /**
880 <     * Returns the previous z-angle of this stuntDouble
881 <     * @return the z-angle of this stuntDouble
880 >     * Returns the previous fluctuating charge of this stuntDouble
881 >     * @return the fluctuating charge of this stuntDouble
882       */    
883 <    RealType getPrevZangle() {
884 <      return ((snapshotMan_->getPrevSnapshot())->*storage_).zAngle[localIndex_];
883 >    RealType getPrevFlucQPos() {
884 >      return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_];
885      }
886        
887      /**
888 <     * Returns the current z-angle of this stuntDouble
889 <     * @return the z-angle of this stuntDouble
888 >     * Returns the current fluctuating charge of this stuntDouble
889 >     * @return the fluctuating charge of this stuntDouble
890       */    
891 <    RealType getZangle() {
892 <      return ((snapshotMan_->getCurrentSnapshot())->*storage_).zAngle[localIndex_];
891 >    RealType getFlucQPos() {
892 >      return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_];
893      }
894  
895      /**
896 <     * Returns the z-angle of this stuntDouble in specified snapshot
897 <     * @return the z-angle of this stuntDouble
896 >     * Returns the fluctuating charge of this stuntDouble in specified snapshot
897 >     * @return the fluctuating charge of this stuntDouble
898       * @param snapshotNo
899       */    
900 <    RealType getZangle(int snapshotNo) {
901 <      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_];
900 >    RealType getFlucQPos(int snapshotNo) {
901 >      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_];
902      }
903  
904      /**
905 <     * Sets  the previous z-angle of this stuntDouble
906 <     * @param angle  new z-angle
907 <     * @see #getZangle
905 >     * Sets  the previous fluctuating charge of this stuntDouble
906 >     * @param charge  new fluctuating charge
907 >     * @see #getFlucQPos
908       */        
909 <    void setPrevZangle(RealType angle) {
910 <      ((snapshotMan_->getPrevSnapshot())->*storage_).zAngle[localIndex_] = angle;
909 >    void setPrevFlucQPos(RealType charge) {
910 >      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] = charge;
911      }
912        
913      /**
914 <     * Sets  the current z-angle of this stuntDouble
915 <     * @param angle  new z-angle
914 >     * Sets  the current fluctuating charge of this stuntDouble
915 >     * @param charge  new fluctuating charge
916       */        
917 <    void setZangle(RealType angle) {
918 <      ((snapshotMan_->getCurrentSnapshot())->*storage_).zAngle[localIndex_] = angle;
917 >    void setFlucQPos(RealType charge) {
918 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] = charge;
919      }
920  
921      /**
922 <     * Sets  the z-angle of this stuntDouble in specified snapshot
923 <     * @param angle z-angle to be set
922 >     * Sets  the fluctuating charge of this stuntDouble in specified snapshot
923 >     * @param charge fluctuating charge to be set
924       * @param snapshotNo
925 <     * @see #getZangle
925 >     * @see #getFlucQPos
926       */        
927 <    void setZangle(RealType angle, int snapshotNo) {
928 <      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] = angle;
927 >    void setFlucQPos(RealType charge, int snapshotNo) {
928 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] = charge;
929      }
930  
931      /**
932 <     * Adds z-angle into the previous z-angle of this stuntDouble
933 <     * @param angle  new z-angle
934 <     * @see #getZangle
932 >     * Adds fluctuating charge into the previous fluctuating charge of this stuntDouble
933 >     * @param charge  new fluctuating charge
934 >     * @see #getFlucQPos
935       */        
936 <    void addPrevZangle(RealType angle) {
937 <      ((snapshotMan_->getPrevSnapshot())->*storage_).zAngle[localIndex_] += angle;
936 >    void addPrevFlucQPos(RealType charge) {
937 >      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] += charge;
938      }
939        
940      /**
941 <     * Adds z-angle into the current z-angle of this stuntDouble
942 <     * @param angle  new z-angle
941 >     * Adds fluctuating charge into the current fluctuating charge of this stuntDouble
942 >     * @param charge  new fluctuating charge
943       */        
944 <    void addZangle(RealType angle) {
945 <      ((snapshotMan_->getCurrentSnapshot())->*storage_).zAngle[localIndex_] += angle;
944 >    void addFlucQPos(RealType charge) {
945 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] += charge;
946      }
947  
948      /**
949 <     * Adds z-angle into the z-angle of this stuntDouble in specified snapshot
950 <     * @param angle z-angle to be add
949 >     * Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot
950 >     * @param charge fluctuating charge to be add
951       * @param snapshotNo
952 <     * @see #getZangle
952 >     * @see #getFlucQPos
953       */        
954 <    void addZangle(RealType angle, int snapshotNo) {
955 <      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] += angle;
954 >    void addflucQPos(RealType charge, int snapshotNo) {
955 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] += charge;
956      }      
957  
958 <  /**
958 >
959 >    /**
960 >     * Returns the previous charge velocity of this stuntDouble
961 >     * @return the charge velocity of this stuntDouble
962 >     */    
963 >    RealType getPrevFlucQVel() {
964 >      return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_];
965 >    }
966 >      
967 >    /**
968 >     * Returns the current charge velocity of this stuntDouble
969 >     * @return the charge velocity of this stuntDouble
970 >     */    
971 >    RealType getFlucQVel() {
972 >      return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_];
973 >    }
974 >
975 >    /**
976 >     * Returns the charge velocity of this stuntDouble in specified snapshot
977 >     * @return the charge velocity of this stuntDouble
978 >     * @param snapshotNo
979 >     */    
980 >    RealType getFlucQVel(int snapshotNo) {
981 >      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_];
982 >    }
983 >
984 >    /**
985 >     * Sets  the previous charge velocity of this stuntDouble
986 >     * @param cvel  new charge velocity
987 >     * @see #getFlucQVel
988 >     */        
989 >    void setPrevFlucQVel(RealType cvel) {
990 >      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
991 >    }
992 >      
993 >    /**
994 >     * Sets  the current charge velocity of this stuntDouble
995 >     * @param cvel  new charge velocity
996 >     */        
997 >    void setFlucQVel(RealType cvel) {
998 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
999 >    }
1000 >
1001 >    /**
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
1006 >     */        
1007 >    void setFlucQVel(RealType cvel, int snapshotNo) {
1008 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] = cvel;
1009 >    }
1010 >
1011 >    /**
1012 >     * Adds charge velocity into the previous charge velocity of this stuntDouble
1013 >     * @param cvel  new charge velocity
1014 >     * @see #getFlucQVel
1015 >     */        
1016 >    void addPrevFlucQVel(RealType cvel) {
1017 >      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
1018 >    }
1019 >      
1020 >    /**
1021 >     * Adds charge velocity into the current charge velocity of this stuntDouble
1022 >     * @param cvel  new charge velocity
1023 >     */        
1024 >    void addFlucQVel(RealType cvel) {
1025 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
1026 >    }
1027 >
1028 >    /**
1029 >     * Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot
1030 >     * @param cvel charge velocity to be add
1031 >     * @param snapshotNo
1032 >     * @see #getFlucQVel
1033 >     */        
1034 >    void addflucQVel(RealType cvel, int snapshotNo) {
1035 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] += cvel;
1036 >    }      
1037 >
1038 >
1039 >    /**
1040 >     * Returns the previous charge force of this stuntDouble
1041 >     * @return the charge force of this stuntDouble
1042 >     */    
1043 >    RealType getPrevFlucQFrc() {
1044 >      return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_];
1045 >    }
1046 >      
1047 >    /**
1048 >     * Returns the current charge force of this stuntDouble
1049 >     * @return the charge force of this stuntDouble
1050 >     */    
1051 >    RealType getFlucQFrc() {
1052 >      return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_];
1053 >    }
1054 >
1055 >    /**
1056 >     * Returns the charge force of this stuntDouble in specified snapshot
1057 >     * @return the charge force of this stuntDouble
1058 >     * @param snapshotNo
1059 >     */    
1060 >    RealType getFlucQFrc(int snapshotNo) {
1061 >      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_];
1062 >    }
1063 >
1064 >    /**
1065 >     * Sets  the previous charge force of this stuntDouble
1066 >     * @param cfrc  new charge force
1067 >     * @see #getFlucQFrc
1068 >     */        
1069 >    void setPrevFlucQFrc(RealType cfrc) {
1070 >      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
1071 >    }
1072 >      
1073 >    /**
1074 >     * Sets  the current charge force of this stuntDouble
1075 >     * @param cfrc  new charge force
1076 >     */        
1077 >    void setFlucQFrc(RealType cfrc) {
1078 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
1079 >    }
1080 >
1081 >    /**
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
1086 >     */        
1087 >    void setFlucQFrc(RealType cfrc, int snapshotNo) {
1088 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] = cfrc;
1089 >    }
1090 >
1091 >    /**
1092 >     * Adds charge force into the previous charge force of this stuntDouble
1093 >     * @param cfrc   charge force to be added
1094 >     * @see #getFlucQFrc
1095 >     */        
1096 >    void addPrevFlucQFrc(RealType cfrc) {
1097 >      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
1098 >    }
1099 >      
1100 >    /**
1101 >     * Adds charge force into the current charge force of this stuntDouble
1102 >     * @param cfrc   charge force to be added
1103 >     */        
1104 >    void addFlucQFrc(RealType cfrc) {
1105 >      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
1106 >    }
1107 >
1108 >    /**
1109 >     * Adds charge force into the charge force of this stuntDouble in specified snapshot
1110 >     * @param cfrc charge force to be added
1111 >     * @param snapshotNo
1112 >     * @see #getFlucQFrc
1113 >     */        
1114 >    void addflucQFrc(RealType cfrc, int snapshotNo) {
1115 >      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] += cfrc;
1116 >    }      
1117 >
1118 >
1119 >    /**
1120       * Returns the previous electric field of this stuntDouble
1121       * @return the electric field of this stuntDouble
1122       */    
1123 <    Vector3d getPrevEField() {
1123 >    Vector3d getPrevElectricField() {
1124        return ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_];
1125      }
1126        
# Line 941 | Line 1128 | namespace OpenMD{
1128       * Returns the current electric field of this stuntDouble
1129       * @return the electric field of this stuntDouble
1130       */    
1131 <    Vector3d getEField() {
1131 >    Vector3d getElectricField() {
1132        return ((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_];
1133      }
1134  
# Line 950 | Line 1137 | namespace OpenMD{
1137       * @return the electric field of this stuntDouble
1138       * @param snapshotNo
1139       */    
1140 <    Vector3d getEField(int snapshotNo) {
1140 >    Vector3d getElectricField(int snapshotNo) {
1141        return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electricField[localIndex_];
1142      }
1143  
1144      /**
1145 <     * Sets  the previous electric field of this stuntDouble
1146 <     * @param electricField  new electric field
1147 <     * @see #getEField
1145 >     * Sets the previous electric field of this stuntDouble
1146 >     * @param eField  new electric field
1147 >     * @see #getElectricField
1148       */        
1149 <    void setPrevEField(const Vector3d& electricField) {
1150 <      ((snapshotMan_->getPrevSnapshot())->*storage_).electricField[localIndex_] = electricField;
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 electricField  new electric field
1154 >     * Sets the current electric field of this stuntDouble
1155 >     * @param eField  new electric field
1156       */        
1157 <    void setEField(const Vector3d& electricField) {
1158 <      DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
972 <      data.electricField[localIndex_] = electricField;
973 <      //((snapshotMan_->getCurrentSnapshot())->*storage_).electricField[localIndex_] = electricField;
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 electricField 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 #getEField
1165 >     * @see #getElectricField
1166       */        
1167 <    void setEField(const Vector3d& electricField, 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_] = electricField;
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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