git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2556 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/REAX/Install.csh

@@ -7,6 +7,21 @@ if ($1 == 1) then
   cp pair_reax.cpp ..
 
   cp pair_reax.h ..
+  cp reax_cbkabo.h ..
+  cp reax_cbkbo.h ..
+  cp reax_cbkc.h ..
+  cp reax_cbkch.h ..
+  cp reax_cbkd.h ..
+  cp reax_cbkia.h ..
+  cp reax_cbklonpar.h ..
+  cp reax_cbknubon2.h ..
+  cp reax_cbkpairs.h ..
+  cp reax_cbkqa.h ..
+  cp reax_energies.h ..
+  cp reax_fortran.h ..
+  cp reax_functions.h ..
+  cp reax_params.h ..
+  cp reax_small.h ..
 
 else if ($1 == 0) then
 
@@ -16,5 +31,20 @@ else if ($1 == 0) then
   rm ../pair_reax.cpp
 
   rm ../pair_reax.h
+  rm ../reax_cbkabo.h
+  rm ../reax_cbkbo.h
+  rm ../reax_cbkc.h
+  rm ../reax_cbkch.h
+  rm ../reax_cbkd.h
+  rm ../reax_cbkia.h
+  rm ../reax_cbklonpar.h
+  rm ../reax_cbknubon2.h
+  rm ../reax_cbkpairs.h
+  rm ../reax_cbkqa.h
+  rm ../reax_energies.h
+  rm ../reax_fortran.h
+  rm ../reax_functions.h
+  rm ../reax_params.h
+  rm ../reax_small.h
 
 endif

src/REAX/pair_reax.cpp

@@ -11,6 +11,16 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing authors: Hansohl Cho (MIT, hansohl@mit.edu)
+                         Aidan Thompson (Sandia, athomps@sandia.gov)
+   Reactive Force Field (ReaxFF)
+   the LAMMPS implementation of the ReaxFF is based on
+     Aidan Thompson's GRASP code
+       (General Reactive Atomistic Simulation Program)
+     Ardi Van Duin's original ReaxFF code
+------------------------------------------------------------------------- */
+
 /* ----------------------------------------------------------------------
    Contributing authors: Aidan Thompson (SNL), Hansohl Cho (MIT)
 ------------------------------------------------------------------------- */
@@ -32,18 +42,17 @@
 #include "memory.h"
 #include "error.h"
 
-#include "../REAX/reax_fortran.h"
-#include "../REAX/reax_params.h"
-#include "../REAX/reax_cbkc.h"
-#include "../REAX/reax_cbkd.h"
-#include "../REAX/reax_cbkch.h"
-#include "../REAX/reax_cbkabo.h"
-#include "../REAX/reax_cbkia.h"
-#include "../REAX/reax_cbkpairs.h"
-#include "../REAX/reax_energies.h"
-#include "../REAX/reax_small.h"
-#include "../REAX/reax_functions.h"
-
+#include "reax_fortran.h"
+#include "reax_params.h"
+#include "reax_cbkc.h"
+#include "reax_cbkd.h"
+#include "reax_cbkch.h"
+#include "reax_cbkabo.h"
+#include "reax_cbkia.h"
+#include "reax_cbkpairs.h"
+#include "reax_energies.h"
+#include "reax_small.h"
+#include "reax_functions.h"
 
 using namespace LAMMPS_NS;
 
@@ -66,12 +75,10 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
 
   chpot = 0;
 
-  // Set communication size needed by ReaxFF
   comm_forward = 2;
   comm_reverse = 1;
 
   precision = 1.0e-6;
-
 }
 
 /* ----------------------------------------------------------------------
@@ -81,11 +88,9 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
 
 PairREAX::~PairREAX()
 {
-  // memory->sfree(w);
   if (allocated) {
     memory->destroy_2d_int_array(setflag);
     memory->destroy_2d_double_array(cutsq);
-
   }
 }
 
@@ -93,7 +98,6 @@ PairREAX::~PairREAX()
 
 void PairREAX::compute(int eflag, int vflag)
 {
-  
   double evdwl, ecoul;
   double reax_energy_pieces[13];
 

src/REAX/pair_reax.h

@@ -11,17 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   Reactive Force Field (ReaxFF) class inherited from PAIR_H:
-   The ReaxFF is implemented in LAMMPS based on Aidan P. Thompson's GRASP 
-   (General Reactive Atomistic Simulation Program) and Ardi Van Duin's 
-   ReaxFF Fortran codes.
-   Contributing authors: Hansohl Cho (MIT, hansohl@mit.edu)
-                         Aidan P. Thompson (SNL, athompson@sandia.gov)
-------------------------------------------------------------------------- */
-
-   
-
 #ifndef PAIR_REAX_H
 #define PAIR_REAX_H
 
@@ -44,37 +33,18 @@ class PairREAX : public Pair {
   void unpack_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
-  //  double memory_usage();
   
  private:
  
   double cutmax;                // max cutoff for all elements
 
-  // Don't need to read potential coefficient files in ReaxFF
-
-  /* 
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  double *mass;                 // mass of each element
-
-  int *map;                     // mapping from atom types to elements
-  int *fmap;                    // Fortran version of map array for MEAM lib
- 
-  int maxneigh;
-  double *scrfcn,*dscrfcn,*fcpair;
-
-  int nmax;
-  double *rho,*rho0,*rho1,*rho2,*rho3,*frhop;
-  double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b;
-  double **arho1,**arho2,**arho3,**arho3b,**t_ave;
-  */
-
   void allocate();
   void read_files(char *, char *);
   void neigh_f2c(int, int *, int *, int **);
   void neigh_c2f(int, int *, int *, int **);
 
   // For ReaxFF Verlet list
+
   double rcutvsq, rcutbsq; 
   int iprune,ihb;
   
@@ -114,7 +84,6 @@ class PairREAX : public Pair {
 		   double[], int[], int[], double[]);
 
   double get_cutghost_midpoint() {} // to update cutghost in REAX
-
 };
 
 }