git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6415 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MANYBODY/Install.sh

@@ -3,7 +3,7 @@
 if (test $1 = 1) then
 
   cp fix_qeq_comb.cpp ..
-  cp pair_adp.cpp ..
+  //cp pair_adp.cpp ..
   cp pair_airebo.cpp ..
   cp pair_comb.cpp ..
   cp pair_eam.cpp ..
@@ -16,7 +16,7 @@ if (test $1 = 1) then
   cp pair_tersoff_zbl.cpp ..
 
   cp fix_qeq_comb.h ..
-  cp pair_adp.h ..
+  //cp pair_adp.h ..
   cp pair_airebo.h ..
   cp pair_comb.h ..
   cp pair_eam.h ..
@@ -31,7 +31,7 @@ if (test $1 = 1) then
 elif (test $1 = 0) then
 
   rm -f ../fix_qeq_comb.cpp
-  rm -f ../pair_adp.cpp
+  //rm -f ../pair_adp.cpp
   rm -f ../pair_airebo.cpp
   rm -f ../pair_comb.cpp
   rm -f ../pair_eam.cpp
@@ -44,7 +44,7 @@ elif (test $1 = 0) then
   rm -f ../pair_tersoff_zbl.cpp
 
   rm -f ../fix_qeq_comb.h
-  rm -f ../pair_adp.h
+  //rm -f ../pair_adp.h
   rm -f ../pair_airebo.h
   rm -f ../pair_comb.h
   rm -f ../pair_eam.h

src/MANYBODY/pair_adp.h

@@ -0,0 +1,94 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(adp,PairADP)
+
+#else
+
+#ifndef LMP_PAIR_ADP_H
+#define LMP_PAIR_ADP_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairADP : public Pair {
+ public:
+  PairADP(class LAMMPS *);
+  ~PairADP();
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  int pack_comm(int, int *, double *, int, int *);
+  void unpack_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  double memory_usage();
+  
+ private:
+  int nmax;                   // allocated size of per-atom arrays
+  double cutforcesq,cutmax;
+
+  // per-atom arrays
+
+  double *rho,*fp;
+  double **mu, **lambda;
+
+  // potentials as array data
+
+  int nrho,nr;
+  int nfrho,nrhor,nz2r;
+  int nu2r, nw2r;
+  double **frho,**rhor,**z2r;
+  double **u2r, **w2r;
+  int *type2frho,**type2rhor,**type2z2r;
+  int **type2u2r,**type2w2r;
+  
+  // potentials in spline form used for force computation
+
+  double dr,rdr,drho,rdrho;
+  double ***rhor_spline,***frho_spline,***z2r_spline;
+  double ***u2r_spline, ***w2r_spline;
+
+  // potentials as file data
+
+  int *map;                   // which element each atom type maps to
+
+  struct Setfl {
+    char **elements;
+    int nelements,nrho,nr;
+    double drho,dr,cut;
+    double *mass;
+    double **frho,**rhor,***z2r;
+    double ***u2r, ***w2r;
+  };
+  Setfl *setfl;
+
+  void allocate();
+  void array2spline();
+  void interpolate(int, double, double *, double **);
+  void grab(FILE *, int, double *);
+
+  void read_file(char *);
+  void file2array();
+};
+
+}
+
+#endif
+#endif