refactor into label_map class

src/label_map.cpp

@@ -0,0 +1,124 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://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.
+------------------------------------------------------------------------- */
+
+#include "label_map.h"
+
+#include "force.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::LabelMap(LAMMPS *lmp) : Pointers(lmp)
+{
+  natomtypes = nbondtypes = nangletypes = 0;
+  ndihedraltypes = nimpropertypes = 0;
+
+  typelabel = btypelabel = atypelabel = NULL;
+  dtypelabel = itypelabel = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::~LabelMap()
+{
+  // delete type labels
+
+  for (int i = 0; i < natomtypes; i++) delete typelabel[i];
+  memory->sfree(typelabel);
+  for (int i = 0; i < nbondtypes; i++) delete btypelabel[i];
+  memory->sfree(btypelabel);
+  for (int i = 0; i < nangletypes; i++) delete atypelabel[i];
+  memory->sfree(atypelabel);
+  for (int i = 0; i < ndihedraltypes; i++) delete dtypelabel[i];
+  memory->sfree(dtypelabel);
+  for (int i = 0; i < nimpropertypes; i++) delete itypelabel[i];
+  memory->sfree(itypelabel);
+}
+
+/* ----------------------------------------------------------------------
+   allocate character-based type arrays (labels) of length ntypes
+   always allocated (for both numeric and character-based type modes)
+   initialize label with (a string of) its numeric counterpart
+------------------------------------------------------------------------- */
+
+void LabelMap::allocate_type_labels()
+{
+  char *char_type = new char[256];
+
+  typelabel = (char **) memory->srealloc(typelabel,
+             natomtypes*sizeof(char *),"atom:typelabel");
+  for (int i = 0; i < natomtypes; i++) {
+    sprintf(char_type,"%d",i+1);
+    int n = strlen(char_type) + 1;
+    typelabel[i] = new char[n];
+    strcpy(typelabel[i],char_type);
+  }
+  if (force->bond) {
+    btypelabel = (char **) memory->srealloc(btypelabel,
+                nbondtypes*sizeof(char *),"atom:btypelabel");
+    for (int i = 0; i < nbondtypes; i++) {
+      sprintf(char_type,"%d",i+1);
+      int n = strlen(char_type) + 1;
+      btypelabel[i] = new char[n];
+      strcpy(btypelabel[i],char_type);
+    }
+  }
+  if (force->angle) {
+    atypelabel = (char **) memory->srealloc(atypelabel,
+                nangletypes*sizeof(char *),"atom:atypelabel");
+    for (int i = 0; i < nangletypes; i++) {
+      sprintf(char_type,"%d",i+1);
+      int n = strlen(char_type) + 1;
+      atypelabel[i] = new char[n];
+      strcpy(atypelabel[i],char_type);
+    }
+  }
+  if (force->dihedral) {
+    dtypelabel = (char **) memory->srealloc(dtypelabel,
+                ndihedraltypes*sizeof(char *),"atom:dtypelabel");
+    for (int i = 0; i < ndihedraltypes; i++) {
+      sprintf(char_type,"%d",i+1);
+      int n = strlen(char_type) + 1;
+      dtypelabel[i] = new char[n];
+      strcpy(dtypelabel[i],char_type);
+    }
+  }
+  if (force->improper) {
+    itypelabel = (char **) memory->srealloc(itypelabel,
+                nimpropertypes*sizeof(char *),"atom:itypelabel");
+    for (int i = 0; i < nimpropertypes; i++) {
+      sprintf(char_type,"%d",i+1);
+      int n = strlen(char_type) + 1;
+      itypelabel[i] = new char[n];
+      strcpy(itypelabel[i],char_type);
+    }
+  }
+  delete [] char_type;
+}
+
+/* ----------------------------------------------------------------------
+   find integer type given a type label
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::find_type(char *mytypelabel, char **typelabelarray, int num_types)
+{
+  for (int i = 0; i < num_types; i++) {
+    if (typelabelarray[i] && strcmp(mytypelabel,typelabelarray[i]) == 0) return i+1;
+  }
+  return -1;
+}