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root/OpenMD/branches/development/src/brains/DataStorage.hpp
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Comparing branches/development/src/brains/DataStorage.hpp (file contents):
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

# Line 69 | Line 69 | namespace OpenMD {
69      enum{
70        dslPosition = 1,
71        dslVelocity = 2,
72 <      dslAmat = 4,
73 <      dslAngularMomentum = 8,
74 <      dslElectroFrame = 16,
75 <      dslZAngle = 32,
76 <      dslForce = 64,
77 <      dslTorque = 128,
78 <      dslParticlePot = 256,
79 <      dslDensity = 512,
80 <      dslFunctional = 1024,
81 <      dslFunctionalDerivative = 2048,
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,
# Line 125 | 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) */
130 –    vector<Mat3x3d> electroFrame;     /** the lab frame unit vector array*/
131 –    vector<RealType> zAngle;          /** z-angle array */        
132 –    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 145 | 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);
151 –
151              
152      template<typename T>
153      void internalResize(std::vector<T>& v, int newSize);

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