type labels: restart support

src/atom.cpp

@@ -1991,6 +1991,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
 
 void Atom::add_label_map()
 {
+  labelmapflag = 1;
   lmap = new LabelMap(lmp);
   lmap->natomtypes = ntypes;
   lmap->nbondtypes = nbondtypes;

src/label_map.cpp

@@ -25,6 +25,7 @@ using namespace LAMMPS_NS;
 
 LabelMap::LabelMap(LAMMPS *lmp) : Pointers(lmp)
 {
+  MPI_Comm_rank(world,&me);
   natomtypes = nbondtypes = nangletypes = 0;
   ndihedraltypes = nimpropertypes = 0;
 }
@@ -50,8 +51,6 @@ LabelMap::~LabelMap()
 
 /* ----------------------------------------------------------------------
    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()
@@ -59,26 +58,18 @@ void LabelMap::allocate_type_labels()
   typelabel.resize(natomtypes);
   lmap2lmap.atom = new int[natomtypes];
 
-  if (force->bond) {
   btypelabel.resize(nbondtypes);
   lmap2lmap.bond = new int[nbondtypes];
-  }
 
-  if (force->angle) {
   atypelabel.resize(nangletypes);
   lmap2lmap.angle = new int[nangletypes];
-  }
 
-  if (force->dihedral) {
   dtypelabel.resize(ndihedraltypes);
   lmap2lmap.dihedral = new int[ndihedraltypes];
-  }
 
-  if (force->improper) {
   itypelabel.resize(nimpropertypes);
   lmap2lmap.improper = new int[nimpropertypes];
 }
-}
 
 /* ----------------------------------------------------------------------
    labelmap command in input script
@@ -251,3 +242,105 @@ void LabelMap::write_data(FILE *fp)
       fmt::print(fp,"{} {}\n",i+1,itypelabel[i]);
   }
 }
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void LabelMap::read_restart(FILE *fp)
+{
+  char *charlabel;
+
+  for (int i = 0; i < natomtypes; i++) {
+    charlabel = read_string(fp);
+    typelabel[i] = charlabel;
+    delete [] charlabel;
+  }
+
+  for (int i = 0; i < nbondtypes; i++) {
+    charlabel = read_string(fp);
+    btypelabel[i] = charlabel;
+    delete [] charlabel;
+  }
+
+  for (int i = 0; i < nangletypes; i++) {
+    charlabel = read_string(fp);
+    atypelabel[i] = charlabel;
+    delete [] charlabel;
+  }
+
+  for (int i = 0; i < ndihedraltypes; i++) {
+    charlabel = read_string(fp);
+    dtypelabel[i] = charlabel;
+    delete [] charlabel;
+  }
+
+  for (int i = 0; i < nimpropertypes; i++) {
+    charlabel = read_string(fp);
+    itypelabel[i] = charlabel;
+    delete [] charlabel;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_restart(FILE *fp)
+{
+  for (int i = 0; i < natomtypes; i++)
+    write_string(typelabel[i],fp);
+
+  for (int i = 0; i < nbondtypes; i++)
+    write_string(btypelabel[i],fp);
+
+  for (int i = 0; i < nangletypes; i++)
+    write_string(atypelabel[i],fp);
+
+  for (int i = 0; i < ndihedraltypes; i++)
+    write_string(dtypelabel[i],fp);
+
+  for (int i = 0; i < nimpropertypes; i++)
+    write_string(itypelabel[i],fp);
+}
+
+/* ----------------------------------------------------------------------
+   read a char string (including nullptr) and bcast it
+   str is allocated here, ptr is returned, caller must deallocate
+------------------------------------------------------------------------- */
+
+char *LabelMap::read_string(FILE *fp)
+{
+  int n = read_int(fp);
+  if (n < 0) error->all(FLERR,"Illegal size string or corrupt restart");
+  char *value = new char[n];
+  if (me == 0) utils::sfread(FLERR,value,sizeof(char),n,fp,nullptr,error);
+  MPI_Bcast(value,n,MPI_CHAR,0,world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write a flag and a C-style char string (including the terminating null
+   byte) into the restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_string(std::string str, FILE *fp)
+{
+  const char *cstr = str.c_str();
+  int n = strlen(cstr) + 1;
+  fwrite(&n,sizeof(int),1,fp);
+  fwrite(cstr,sizeof(char),n,fp);
+}
+
+/* ----------------------------------------------------------------------
+   read an int from restart file and bcast it
+------------------------------------------------------------------------- */
+
+int LabelMap::read_int(FILE *fp)
+{
+  int value;
+  if ((me == 0) && (fread(&value,sizeof(int),1,fp) < 1))
+    value = -1;
+  MPI_Bcast(&value,1,MPI_INT,0,world);
+  return value;
+}

src/label_map.h

@@ -47,9 +47,19 @@ class LabelMap : protected Pointers {
    void create_lmap2lmap(class LabelMap *, int);                     // index mapping between two lmaps
    int find_or_create(std::string, std::vector<std::string> &, int); // look up type or create new type
    int find(std::string, std::vector<std::string>, int);             // look up type index
-   void write_data(FILE *);
 
- protected:
+   // input/output for atom class label map
+
+   void write_data(FILE *);
+   void read_restart(FILE *fp);
+   void write_restart(FILE *);
+
+ private:
+   int me;
+
+   char *read_string(FILE *);
+   void write_string(std::string, FILE *);
+   int read_int(FILE *);
 };
 
 }

src/lmprestart.h

@@ -37,7 +37,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
-     NELLIPSOIDS,NLINES,NTRIS,NBODIES};
+     NELLIPSOIDS,NLINES,NTRIS,NBODIES,LABELMAP};
 
 #define LB_FACTOR 1.1
 

src/read_data.cpp

@@ -441,7 +441,6 @@ void ReadData::command(int narg, char **arg)
       else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
 
       atom->allocate_type_arrays();
-      atom->add_label_map();
       atom->deallocate_topology();
 
       // allocate atom arrays to N, rounded up by AtomVec->DELTA
@@ -1975,7 +1974,7 @@ void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes, i
   char *buf = new char[myntypes*MAXLINE];
 
   labelflag = 1;
-  atom->labelmapflag = 1;
+  if (atom->labelmapflag == 0) atom->add_label_map();
 
   int eof = comm->read_lines_from_file(fp,myntypes,MAXLINE,buf);
   if (eof) error->all(FLERR,"Unexpected end of data file");

src/read_restart.cpp

@@ -26,6 +26,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -929,6 +930,11 @@ void ReadRestart::type_arrays()
       atom->set_mass(mass);
       delete [] mass;
 
+    } else if (flag == LABELMAP) {
+      read_int();
+      atom->add_label_map();
+      atom->lmap->read_restart(fp);
+
     } else error->all(FLERR,
                       "Invalid flag in type arrays section of restart file");
 

src/write_restart.cpp

@@ -25,6 +25,7 @@
 #include "force.h"
 #include "group.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -520,6 +521,10 @@ void WriteRestart::header()
 void WriteRestart::type_arrays()
 {
   if (atom->mass) write_double_vec(MASS,atom->ntypes,&atom->mass[1]);
+  if (atom->labelmapflag) {
+    write_int(LABELMAP,atom->labelmapflag);
+    atom->lmap->write_restart(fp);
+  }
 
   // -1 flag signals end of type arrays