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_TransferKernel.h

@@ -0,0 +1,53 @@
+/** ATC_Transfer :  smoothing  */
+#ifndef ATC_TRANSFER_KERNEL_H
+#define ATC_TRANSFER_KERNEL_H
+
+// ATC headers
+#include "ATC_Transfer.h"
+
+namespace ATC {
+
+class KernelFunction;
+
+class ATC_TransferKernel : public ATC_Transfer {
+
+ public:
+  
+  // constructor
+  ATC_TransferKernel(std::string groupName, 
+                     double **& perAtomArray,
+                     LAMMPS_NS::Fix * thisFix,
+                     std::string matParamFile = "none");
+
+  // destructor
+  virtual ~ATC_TransferKernel();
+
+  /** parser/modifier */
+  virtual bool modify(int narg, char **arg);
+
+ 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 stress on-the-fly */
+  virtual void compute_potential_stress(DENS_MAT& stress);
+
+  /** routine to calculate force part of the heat flux on-the-fly */
+  virtual void compute_potential_heatflux(DENS_MAT& flux);
+
+  /** calculate dislocation density tensor from DXA output */
+  virtual void compute_dislocation_density(DENS_MAT & dislocation_density);
+
+};
+
+};
+
+#endif