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Comparing trunk/src/brains/DataStorage.hpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 69 | Line 69 | namespace OpenMD {
69      enum{
70        dslPosition = 1,
71        dslVelocity = 2,
72 <      dslAmat = 4,
73 <      dslAngularMomentum = 8,
74 <      dslElectroFrame = 16,
75 <      dslForce = 32,
76 <      dslTorque = 64,
77 <      dslParticlePot = 128,
78 <      dslDensity = 256,
79 <      dslFunctional = 512,
80 <      dslFunctionalDerivative = 1024,
81 <      dslElectricField = 2048,
82 <      dslSkippedCharge = 4096,
83 <      dslFlucQPosition = 8192,
84 <      dslFlucQVelocity = 16384,
85 <      dslFlucQForce = 32768
72 >      dslForce = 4,
73 >      dslAmat = 8,
74 >      dslAngularMomentum = 16,
75 >      dslTorque = 32,
76 >      dslParticlePot = 64,
77 >      dslDensity = 128,
78 >      dslFunctional = 256,
79 >      dslFunctionalDerivative = 512,
80 >      dslDipole = 1024,
81 >      dslQuadrupole = 2048,
82 >      dslElectricField = 4096,
83 >      dslSkippedCharge = 8192,
84 >      dslFlucQPosition = 16384,
85 >      dslFlucQVelocity = 32768,
86 >      dslFlucQForce = 65536
87      };
88  
89      DataStorage();
# Line 91 | Line 92 | namespace OpenMD {
92      int getSize();
93      /**
94       * Changes the size of this DataStorage.
95 <     * @param size new size of this DataStorage
95 >     * @param newSize new size of this DataStorage
96       */
97      void resize(int newSize);
98      /**
# Line 124 | Line 125 | namespace OpenMD {
125  
126      vector<Vector3d> position;        /** position array */
127      vector<Vector3d> velocity;        /** velocity array */
128 +    vector<Vector3d> force;           /** force array */
129      vector<RotMat3x3d> aMat;          /** rotation matrix array */
130      vector<Vector3d> angularMomentum; /** angular momentum array (body-fixed) */
129 –    vector<Mat3x3d> electroFrame;     /** the lab frame unit vector array*/
130 –    vector<Vector3d> force;           /** force array */
131      vector<Vector3d> torque;          /** torque array */
132      vector<RealType> particlePot;     /** particle potential arrray */
133      vector<RealType> density;         /** electron density */
134      vector<RealType> functional;      /** density functional */
135      vector<RealType> functionalDerivative; /** derivative of functional */
136 +    vector<Vector3d> dipole;          /** space-frame dipole vector */
137 +    vector<Mat3x3d>  quadrupole;      /** space-frame quadrupole tensor */
138      vector<Vector3d> electricField;   /** local electric field */
139      vector<RealType> skippedCharge;   /** charge skipped during normal pairwise calculation */
140      vector<RealType> flucQPos;        /** fluctuating charges */
# Line 143 | Line 145 | namespace OpenMD {
145  
146    private:
147  
148 <    RealType* internalGetArrayPointer(vector<Vector3d>& v);            
149 <    RealType* internalGetArrayPointer(vector<RotMat3x3d>& v);
148 >    RealType* internalGetArrayPointer(vector<Vector3d>& v);
149 >    RealType* internalGetArrayPointer(vector<Mat3x3d>& v);
150      RealType* internalGetArrayPointer(vector<RealType>& v);
149 –
151              
152      template<typename T>
153      void internalResize(std::vector<T>& v, int newSize);

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