ATC version 2.0, date: Aug7

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10561 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/atc/ATC_TransferPartitionOfUnity.h

@@ -0,0 +1,59 @@
+#ifndef ATC_TRANSFER_PARTITION_OF_UNITY_H
+#define ATC_TRANSFER_PARTITION_OF_UNITY_H
+
+// ATC headers
+#include "ATC_Transfer.h"
+
+namespace ATC {
+
+class ATC_TransferPartitionOfUnity : public ATC_Transfer {
+
+ public:
+  
+  // constructor
+  ATC_TransferPartitionOfUnity(std::string groupName, 
+                               double **& perAtomArray,
+                               LAMMPS_NS::Fix * thisFix,
+                               std::string matParamFile = "none");
+
+  // destructor
+  virtual ~ATC_TransferPartitionOfUnity();
+
+ protected:
+  /** routine to calculate matrix of kernel functions */
+  virtual void compute_kernel_matrix_molecule() {};
+
+  /** calculate projection on the fly*/
+  virtual void compute_projection(const DENS_MAT & atomData,
+                                  DENS_MAT & nodeData);
+
+  /** routine to calculate matrix of bond functions */
+  virtual void compute_bond_matrix();
+
+  /** routine to calculate kinetic part of stress */
+  virtual void compute_kinetic_stress(DENS_MAT& stress);
+
+  /** routine to calculate stress on-the-fly */
+  virtual void compute_potential_stress(DENS_MAT& stress);
+
+  /** routine to calculate kinetic part of heat flux */
+  virtual void compute_kinetic_heatflux(DENS_MAT& flux);
+
+  /** routine to calculate force part of the heat flux on-the-fly */
+  virtual void compute_potential_heatflux(DENS_MAT& flux);
+
+  /** compute velocity & difference betw atomic and (local) mean velocity */
+  void compute_variation_velocity();
+
+  /** calculate dislocation density tensor from DXA output */
+  virtual void compute_dislocation_density(DENS_MAT & dislocation_density);
+
+ private:
+  
+  DENS_MAT variationVelocity_;
+  DENS_MAT vbar_;
+};
+
+}
+
+#endif