Unverified Commit 7e234497 authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #953 from jrgissing/bond/react-update

Bond/react update
parents 277b43b2 3750e0a4
Loading
Loading
Loading
Loading
+212 −138

File changed.

Preview size limit exceeded, changes collapsed.

+6 −2
Original line number Diff line number Diff line
@@ -48,6 +48,7 @@ class FixBondReact : public Fix {

 private:
  int me,nprocs;
  int newton_bond;
  int nreacts;
  int *nevery;
  FILE *fp;
@@ -71,7 +72,6 @@ class FixBondReact : public Fix {
  int maxcreate;
  int allncreate;
  tagint ***created;
  int *local_ncreate;

  class Molecule *onemol; // pre-reacted molecule template
  class Molecule *twomol; // post-reacted molecule template
@@ -112,6 +112,9 @@ class FixBondReact : public Fix {
  int ***reverse_equiv; // re-ordered equivalences
  int **landlocked_atoms; // all atoms at least three bonds away from edge atoms

  int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors
  tagint **xspecial,**onemol_xspecial,**twomol_xspecial; // full 1-4 neighbor list

  int pion,neigh,trace; // important indices for various loops. required for restore points
  int lcl_inst; // reaction instance
  tagint **glove; // 1st colmn: pre-reacted template, 2nd colmn: global IDs
@@ -144,6 +147,7 @@ class FixBondReact : public Fix {

  void far_partner();
  void close_partner();
  void get_molxspecials();
  void find_landlocked_atoms(int);
  void glove_ghostcheck();
  void ghost_glovecast();
@@ -152,7 +156,7 @@ class FixBondReact : public Fix {
  void limit_bond(int);
  void dedup_mega_gloves(int); //dedup global mega_glove

  // DEBUG (currently obsolete)
  // DEBUG

  void print_bb();