new keywords for read_data: extra/X/per/atoms + changes to docs

doc/src/Section_errors.txt

@@ -4696,9 +4696,9 @@ Self-explanatory. :dd
 
 {Fix bond/create induced too many angles/dihedrals/impropers per atom} :dt
 
-See the read_data command for info on setting the "extra angle per
-atom", etc header values to allow for additional angles, etc to be
-formed. :dd
+See the read_data command for info on using the "extra/angle/per/atom",
+(or dihedral, improper) keywords to allow for additional
+angles, dihedrals, and impropers to be formed. :dd
 
 {Fix bond/create needs ghost atoms from further away} :dt
 
@@ -7876,18 +7876,20 @@ See the setting for tagint in the src/lmptype.h file. :dd
 
 {New bond exceeded bonds per atom in create_bonds} :dt
 
-See the read_data command for info on setting the "extra bond per
-atom" header value to allow for additional bonds to be formed. :dd
+See the read_data command for info on using the "extra/bond/per/atom"
+keyword to allow for additional bonds to be formed
 
 {New bond exceeded bonds per atom in fix bond/create} :dt
 
-See the read_data command for info on setting the "extra bond per
-atom" header value to allow for additional bonds to be formed. :dd
+See the read_data command for info on using the "extra/bond/per/atom"
+keyword to allow for additional bonds to be formed :dd
 
 {New bond exceeded special list size in fix bond/create} :dt
 
-See the special_bonds extra command for info on how to leave space in
-the special bonds list to allow for additional bonds to be formed. :dd
+See the "special_bonds extra" command
+(or the "read_data extra/special/per/atom" command)
+for info on how to leave space in the special bonds
+list to allow for additional bonds to be formed. :dd
 
 {Newton bond change after simulation box is defined} :dt
 
@@ -9664,9 +9666,10 @@ you are running. :dd
 
 {Special list size exceeded in fix bond/create} :dt
 
-See the read_data command for info on setting the "extra special per
-atom" header value to allow for additional special values to be
-stored. :dd
+See the special_bonds extra command
+(or the read_data extra/special/per/atom command)
+for info on how to leave space in the special bonds
+list to allow for additional bonds to be formed. :dd
 
 {Specified processors != physical processors} :dt
 
@@ -9683,23 +9686,25 @@ Self-explanatory. :dd
 
 {Subsequent read data induced too many angles per atom} :dt
 
-See the create_box extra/angle/per/atom or read_data "extra angle per
-atom" header value to set this limit larger. :dd
+See the read_data or create_box commands for info on using the
+"extra/angle/per/atom" keyword to allow for additional angles to be formed :dd
 
 {Subsequent read data induced too many bonds per atom} :dt
 
-See the create_box extra/bond/per/atom or read_data "extra bond per
-atom" header value to set this limit larger. :dd
+See the read_data or create_box commands for info on using the
+"extra/bond/per/atom" keyword to allow for additional bonds to be formed :dd
 
 {Subsequent read data induced too many dihedrals per atom} :dt
 
-See the create_box extra/dihedral/per/atom or read_data "extra
-dihedral per atom" header value to set this limit larger. :dd
+See the read_data or create_box commands for info on using the
+"extra/dihedral/per/atom" keyword to allow for additional
+dihedrals to be formed :dd
 
 {Subsequent read data induced too many impropers per atom} :dt
 
-See the create_box extra/improper/per/atom or read_data "extra
-improper per atom" header value to set this limit larger. :dd
+See the read_data or create_box commands for info on using the
+"extra/improper/per/atom" keyword to allow for additional
+impropers to be formed :dd
 
 {Substitution for illegal variable} :dt
 

doc/src/read_data.txt

@@ -32,6 +32,11 @@ keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/type
   {extra/angle/types} arg = # of extra angle types
   {extra/dihedral/types} arg = # of extra dihedral types
   {extra/improper/types} arg = # of extra improper types
+  {extra/bond/per/atom} arg = leave space for this many new bonds per atom
+  {extra/angle/per/atom} arg = leave space for this many new angles per atom
+  {extra/dihedral/per/atom} arg = leave space for this many new dihedrals per atom
+  {extra/improper/per/atom} arg = leave space for this many new impropers per atom
+  {extra/special/per/atom} arg = leave space for extra 1-2,1-3,1-4 interactions per atom
   {group} args = groupID
     groupID = add atoms in data file to this group
   {nocoeff} = ignore force field parameters

src/read_data.cpp

@@ -211,13 +211,51 @@ void ReadData::command(int narg, char **arg)
       if (extra_improper_types < 0)
         error->all(FLERR,"Illegal read_data command");
       iarg += 2;
-
+    } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+      if (! atom->molecular)
+        error->all(FLERR,"No bonds allowed with this atom style");
+      atom->extra_bond_per_atom = force->inumeric(FLERR,arg[iarg+1]);
+      if (atom->extra_bond_per_atom < 0)
+        error->all(FLERR,"Illegal read_data command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+      if (! atom->molecular)
+        error->all(FLERR,"No angles allowed with this atom style");
+      atom->extra_angle_per_atom = force->inumeric(FLERR,arg[iarg+1]);
+      if (atom->extra_angle_per_atom < 0)
+        error->all(FLERR,"Illegal read_data command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+      if (! atom->molecular)
+        error->all(FLERR,"No dihedrals allowed with this atom style");
+      atom->extra_dihedral_per_atom = force->inumeric(FLERR,arg[iarg+1]);
+      if (atom->extra_dihedral_per_atom < 0)
+        error->all(FLERR,"Illegal read_data command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+      if (! atom->molecular)
+        error->all(FLERR,"No impropers allowed with this atom style");
+      atom->extra_improper_per_atom = force->inumeric(FLERR,arg[iarg+1]);
+      if (atom->extra_improper_per_atom < 0)
+        error->all(FLERR,"Illegal read_data command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+      if (! atom->molecular)
+        error->all(FLERR,"No bonded interactions allowed with this atom style");
+      force->special_extra = force->inumeric(FLERR,arg[iarg+1]);
+      if (force->special_extra < 0)
+        error->all(FLERR,"Illegal read_data command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"group") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
       int igroup = group->find_or_create(arg[iarg+1]);
       groupbit = group->bitmask[igroup];
       iarg += 2;
-
     } else if (strcmp(arg[iarg],"fix") == 0) {
       if (iarg+4 > narg)
         error->all(FLERR,"Illegal read_data command");