git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3170 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2009-09-24 16:33:23 +00:00
parent 651d00d18c
commit 93fe3738c9
88 changed files with 30800 additions and 5 deletions
--- a/lib/atc/ATC_HardyKernel.h
+++ b/lib/atc/ATC_HardyKernel.h
@ -0,0 +1,127 @@
+/** ATC_HardyKernel: Hardy smoothing  */
+#ifndef ATC_HARDY_KERNEL_H
+#define ATC_HARDY_KERNEL_H
+
+#include "LammpsInterface.h"
+#include "MatrixLibrary.h"
+
+
+namespace ATC {
+
+
+  class ATC_HardyKernel {
+
+  public:
+  
+    // constructor
+    ATC_HardyKernel(int nparameters, double* parameters);
+    // destructor
+    virtual ~ATC_HardyKernel() {};
+    // function value
+    virtual double value(DENS_VEC& x_atom)=0; 
+    // bond function value via quadrature
+    virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2);
+    // localization-volume intercepts for bond calculation
+    virtual void bond_intercepts(DENS_VEC& xa, 
+                 DENS_VEC& xb, double &lam1, double &lam2);
+    double inv_vol(void) { return invVol_; }
+
+  protected:
+    double invVol_; // normalization factor
+    double Rc_, invRc_; // cutoff radius
+    int nsd_ ; // number of dimensions 
+
+    /** pointer to lammps interface class */
+    LammpsInterface * lammpsInterface_;
+
+    /** periodicity flags and lengths */
+    int periodicity[3];
+    double box_bounds[2][3];
+    double box_length[3];
+
+  };
+
+  /** a step with spherical support */
+  class ATC_HardyKernelStep : public ATC_HardyKernel {
+
+  public:
+    // constructor
+    ATC_HardyKernelStep(int nparameters, double* parameters);
+    // destructor
+    virtual ~ATC_HardyKernelStep() {};
+    // function value
+    double value(DENS_VEC& x_atom);
+    // bond function value
+    virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2)
+      {return lam2 -lam1;}
+  };
+
+  /** a step with rectangular support suitable for a rectangular grid */
+  class ATC_HardyKernelCell : public ATC_HardyKernel {
+
+  public:
+    // constructor
+    ATC_HardyKernelCell(int nparameters, double* parameters); 
+    // destructor
+    virtual ~ATC_HardyKernelCell() {};
+    // function value
+    virtual double value(DENS_VEC& x_atom);
+    // bond function value
+    virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2)
+      {return lam2 -lam1;}
+    // bond intercept values : origin is the node position
+    void bond_intercepts(DENS_VEC& xa,
+                 DENS_VEC& xb, double &lam1, double &lam2);
+
+  protected:
+    double hx, hy, hz;
+    DENS_VEC cellBounds_;
+  };
+
+  class ATC_HardyKernelCubicSphere : public ATC_HardyKernel {
+
+  public:
+    // constructor
+    ATC_HardyKernelCubicSphere(int nparameters, double* parameters);
+    // destructor
+    virtual ~ATC_HardyKernelCubicSphere() {};
+    // function value
+    virtual double value(DENS_VEC& x_atom);
+  };
+
+  class ATC_HardyKernelQuarticSphere : public ATC_HardyKernel {
+
+  public:
+    // constructor
+    ATC_HardyKernelQuarticSphere(int nparameters, double* parameters);
+    // destructor
+    virtual ~ATC_HardyKernelQuarticSphere() {};
+    // function value
+    virtual double value(DENS_VEC& x_atom);
+  };
+
+
+  class ATC_HardyKernelCubicCyl : public ATC_HardyKernel {
+
+  public:
+    // constructor
+    ATC_HardyKernelCubicCyl(int nparameters, double* parameters);
+    // destructor
+    virtual ~ATC_HardyKernelCubicCyl() {};
+    // function value
+    virtual double value(DENS_VEC& x_atom) ;
+  };
+
+  class ATC_HardyKernelQuarticCyl : public ATC_HardyKernel {
+
+  public:
+  
+    // constructor
+    ATC_HardyKernelQuarticCyl(int nparameters, double* parameters);
+    // destructor
+    virtual ~ATC_HardyKernelQuarticCyl() {};
+    // function value
+    virtual double value(DENS_VEC& x_atom);
+  };
+};
+#endif