simplify Molecule::check_attributes()

src/GRANULAR/fix_pour.cpp

@@ -131,7 +131,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
 
       if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
         error->all(FLERR, "Fix pour molecule template ID must be same as atom style template ID");
-      onemols[i]->check_attributes(0);
+      onemols[i]->check_attributes();
 
       // fix pour uses geoemetric center of molecule for insertion
 

src/MC/fix_gcmc.cpp

@@ -177,7 +177,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
     if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
       error->all(FLERR,"Fix gcmc molecule template ID must be same "
                  "as atom_style template ID");
-    onemols[imol]->check_attributes(0);
+    onemols[imol]->check_attributes();
   }
 
   if (charge_flag && atom->q == nullptr)

src/MC/fix_widom.cpp

@@ -153,7 +153,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
       error->all(FLERR,"Fix widom molecule template ID must be same "
                  "as atom_style template ID");
-    onemols[imol]->check_attributes(0);
+    onemols[imol]->check_attributes();
   }
 
   if (charge_flag && atom->q == nullptr)

src/REACTION/fix_bond_react.cpp

@@ -471,8 +471,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     open(files[i]);
     onemol = atom->molecules[unreacted_mol[i]];
     twomol = atom->molecules[reacted_mol[i]];
-    onemol->check_attributes(0);
+    onemol->check_attributes();
-    twomol->check_attributes(0);
+    twomol->check_attributes();
     get_molxspecials();
     read(i);
     fclose(fp);

src/create_atoms.cpp

@@ -299,7 +299,7 @@ void CreateAtoms::command(int narg, char **arg)
     if (onemol->tag_require && !atom->tag_enable)
       error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not");
 
-    onemol->check_attributes(0);
+    onemol->check_attributes();
 
     // use geometric center of molecule for insertion
     // molecule random number generator, different for each proc

src/fix_deposit.cpp

@@ -117,7 +117,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
       if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
         error->all(FLERR,"Fix deposit molecule template ID must be same "
                    "as atom_style template ID");
-      onemols[i]->check_attributes(0);
+      onemols[i]->check_attributes();
 
       // fix deposit uses geoemetric center of molecule for insertion
 

src/molecule.cpp

@@ -1671,64 +1671,48 @@ int Molecule::findfragment(const char *name)
 
 /* ----------------------------------------------------------------------
    error check molecule attributes and topology against system settings
-   flag = 0, just check this molecule
-   flag = 1, check all molecules in set, this is 1st molecule in set
 ------------------------------------------------------------------------- */
 
-void Molecule::check_attributes(int flag)
+void Molecule::check_attributes()
 {
-  int n = 1;
+  // check per-atom attributes of molecule
-  if (flag) n = nset;
+  // warn if not a match
-  int imol = atom->find_molecule(id);
 
-  for (int i = imol; i < imol+n; i++) {
+  int mismatch = 0;
-    Molecule *onemol = atom->molecules[imol];
+  if (qflag && !atom->q_flag) mismatch = 1;
+  if (radiusflag && !atom->radius_flag) mismatch = 1;
+  if (rmassflag && !atom->rmass_flag) mismatch = 1;
 
-    // check per-atom attributes of molecule
+  if (mismatch && me == 0)
-    // warn if not a match
+    error->warning(FLERR,"Molecule attributes do not match system attributes");
 
-    int mismatch = 0;
+  // for all atom styles, check nbondtype,etc
-    if (onemol->qflag && !atom->q_flag) mismatch = 1;
-    if (onemol->radiusflag && !atom->radius_flag) mismatch = 1;
-    if (onemol->rmassflag && !atom->rmass_flag) mismatch = 1;
 
-    if (mismatch && me == 0)
+  mismatch = 0;
-      error->warning(FLERR,"Molecule attributes do not match system attributes");
+  if (atom->nbondtypes < nbondtypes) mismatch = 1;
+  if (atom->nangletypes < nangletypes) mismatch = 1;
+  if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1;
+  if (atom->nimpropertypes < nimpropertypes) mismatch = 1;
 
-    // for all atom styles, check nbondtype,etc
+  if (mismatch) error->all(FLERR,"Molecule topology type exceeds system topology type");
 
-    mismatch = 0;
+  // for molecular atom styles, check bond_per_atom,etc + maxspecial
-    if (atom->nbondtypes < onemol->nbondtypes) mismatch = 1;
+  // do not check for atom style template, since nothing stored per atom
-    if (atom->nangletypes < onemol->nangletypes) mismatch = 1;
-    if (atom->ndihedraltypes < onemol->ndihedraltypes) mismatch = 1;
-    if (atom->nimpropertypes < onemol->nimpropertypes) mismatch = 1;
 
-    if (mismatch)
+  if (atom->molecular == Atom::MOLECULAR) {
-      error->all(FLERR,"Molecule topology type exceeds system topology type");
+    if (atom->avec->bonds_allow && atom->bond_per_atom < bond_per_atom) mismatch = 1;
+    if (atom->avec->angles_allow && atom->angle_per_atom < angle_per_atom) mismatch = 1;
+    if (atom->avec->dihedrals_allow && atom->dihedral_per_atom < dihedral_per_atom) mismatch = 1;
+    if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1;
+    if (atom->maxspecial < maxspecial) mismatch = 1;
 
-    // for molecular atom styles, check bond_per_atom,etc + maxspecial
+    if (mismatch) error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
-    // do not check for atom style template, since nothing stored per atom
-
-    if (atom->molecular == Atom::MOLECULAR) {
-      if (atom->avec->bonds_allow &&
-          atom->bond_per_atom < onemol->bond_per_atom) mismatch = 1;
-      if (atom->avec->angles_allow &&
-          atom->angle_per_atom < onemol->angle_per_atom) mismatch = 1;
-      if (atom->avec->dihedrals_allow &&
-          atom->dihedral_per_atom < onemol->dihedral_per_atom) mismatch = 1;
-      if (atom->avec->impropers_allow &&
-          atom->improper_per_atom < onemol->improper_per_atom) mismatch = 1;
-      if (atom->maxspecial < onemol->maxspecial) mismatch = 1;
-
-      if (mismatch)
-        error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
-    }
-
-    // warn if molecule topology defined but no special settings
-
-    if (onemol->bondflag && !onemol->specialflag)
-      if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
   }
+
+  // warn if molecule topology defined but no special settings
+
+  if (bondflag && !specialflag)
+    if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
 }
 
 /* ----------------------------------------------------------------------

src/molecule.h

@@ -125,7 +125,7 @@ class Molecule : protected Pointers {
   void compute_com();
   void compute_inertia();
   int findfragment(const char *);
-  void check_attributes(int);
+  void check_attributes();
 
  private:
   int me;

src/read_data.cpp

@@ -866,7 +866,10 @@ void ReadData::command(int narg, char **arg)
   // insure nbondtypes,etc are still consistent with template molecules,
   //   in case data file re-defined them
 
-  if (atom->molecular == Atom::TEMPLATE) atom->avec->onemols[0]->check_attributes(1);
+  if (atom->molecular == Atom::TEMPLATE) {
+    int nset = MAX(1, atom->avec->onemols[0]->nset);
+    for (int i = 0; i < nset; ++i) atom->avec->onemols[i]->check_attributes();
+  }
 
   // if adding atoms, migrate atoms to new processors
   // use irregular() b/c box size could have changed dramaticaly