diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
index d1cb2d480978b2becfa2dbf94f9e509e959b2438..af539f7a1039e3f4c7a9a02637f57f299ae12dab 100644
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ b/.github/PULL_REQUEST_TEMPLATE.md
@@ -4,7 +4,11 @@ _Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in
## Implementation Notes
-_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features, if any, in LAMMPS are affected_
+_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
+
+## Backward Compatibility
+
+_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
## Post Submission Checklist
diff --git a/doc/src/create_bonds.txt b/doc/src/create_bonds.txt
index f5a4c1f505df8d473f1f18544c2e99674f4c3d9c..5a878521693c968f09bbbbefbbca130a91832fa6 100644
--- a/doc/src/create_bonds.txt
+++ b/doc/src/create_bonds.txt
@@ -10,53 +10,93 @@ create_bonds command :h3
[Syntax:]
-create_bonds group-ID group2-ID btype rmin rmax :pre
-
-group-ID = ID of first group
-group2-ID = ID of second group, bonds will be between atoms in the 2 groups
-btype = bond type of created bonds
-rmin = minimum distance between pair of atoms to bond together
-rmax = minimum distance between pair of atoms to bond together :ul
+create_bonds style args ... keyword value ... :pre
+
+style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l
+ {many} args = group-ID group2-ID btype rmin rmax
+ group-ID = ID of first group
+ group2-ID = ID of second group, bonds will be between atoms in the 2 groups
+ btype = bond type of created bonds
+ rmin = minimum distance between pair of atoms to bond together
+ rmax = minimum distance between pair of atoms to bond together
+ {single/bond} args = btype batom1 batom2
+ btype = bond type of new bond
+ batom1,batom2 = atom IDs for two atoms in bond
+ {single/angle} args = atype aatom1 aatom2 aatom3
+ atype = bond type of new angle
+ aatom1,aatom2,aatom3 = atom IDs for three atoms in angle
+ {single/dihedral} args = dtype datom1 datom2 datom3 datom4
+ dtype = bond type of new dihedral
+ datom1,datom2,datom3,datom4 = atom IDs for four atoms in dihedral :pre
+zero or more keyword/value pairs may be appended :l
+keyword = {special} :l
+ {special} value = {yes} or {no} :pre
+:ule
[Examples:]
-create_bonds all all 1 1.0 1.2
-create_bonds surf solvent 3 2.0 2.4 :pre
+create_bonds many all all 1 1.0 1.2
+create_bonds many surf solvent 3 2.0 2.4
+create_bond single/bond 1 1 2
+create_bond single/angle 5 52 98 107 special no :pre
[Description:]
-Create bonds between pairs of atoms that meet specified distance
-criteria. The bond interactions can then be computed during a
-simulation by the bond potential defined by the
-"bond_style"_bond_style.html and "bond_coeff"_bond_coeff.html
-commands. This command is useful for adding bonds to a system,
-e.g. between nearest neighbors in a lattice of atoms, without having
-to enumerate all the bonds in the data file read by the
-"read_data"_read_data.html command.
-
-Note that the flexibility of this command is limited. It can be used
-several times to create different types of bond at different
-distances. But it cannot typically create all the bonds that would
-normally be defined in a complex system of molecules. Also note that
-this command does not add any 3-body or 4-body interactions which,
-depending on your model, may be induced by added bonds,
-e.g. "angle"_angle_style.html, "dihedral"_dihedral_style.html, or
-"improper"_improper_style.html interactions.
-
-All created bonds will be between pairs of atoms I,J where I is in one
-of the two specified groups, and J is in the other. The two groups
-can be the same, e.g. group "all". The created bonds will be of bond
-type {btype}, where {btype} must be a value between 1 and the number
-of bond types defined. This maximum value is set by the "bond types"
-field in the header of the data file read by the
-"read_data"_read_data.html command, or via the optional "bond/types"
-argument of the "create_box"_create_box.html command.
+Create bonds between pairs of atoms that meet a specified distance
+criteria. Or create a single bond, angle, or dihedral between 2, 3,
+or 4 specified atoms.
+
+The new bond (angle, dihedral) interactions will then be computed
+during a simulation by the bond (angle, dihedral) potential defined by
+the "bond_style"_bond_style.html, "bond_coeff"_bond_coeff.html,
+"angle_style"_angle_style.html, "angle_coeff"_angle_coeff.html,
+"dihedral_style"_dihedral_style.html,
+"dihedral_coeff"_dihedral_coeff.html commands.
+
+The {many} style is useful for adding bonds to a system, e.g. between
+nearest neighbors in a lattice of atoms, without having to enumerate
+all the bonds in the data file read by the "read_data"_read_data.html
+command.
+
+The {single} styles are useful for adding bonds, angles, dihedrals
+to a system incrementally, then continuing a simulation.
+
+Note that this command does not auto-create any angle or dihedral
+interactions when a bond is added. Nor does it auto-create any bonds
+when an angle or dihedral is added. Or auto-create any angles when a
+dihedral is added. Thus the flexibility of this command is limited.
+It can be used several times to create different types of bond at
+different distances. But it cannot typically auto-create all the
+bonds or angles or dihedral that would normally be defined in a data
+file for a complex system of molecules.
+
+NOTE: If the system has no bonds (angles, dihedrals) to begin with, or
+if more bonds per atom are being added than currently exist, then you
+must insure that the number of bond types and the maximum number of
+bonds per atom are set to large enough values. And similarly for
+angles and dihedrals. Otherwise an error may occur when too many
+bonds (angles, dihedrals) are added to an atom. If the
+"read_data"_read_data.html command is used to define the system, these
+parameters can be set via the "bond types" and "extra bond per atom"
+fields in the header section of the data file. If the
+"create_box"_create_box.html command is used to define the system,
+these 2 parameters can be set via its optional "bond/types" and
+"extra/bond/per/atom" arguments. And similarly for angles and
+dihedrals. See the doc pages for these 2 commands for details.
+
+:line
+
+The {many} style will create bonds between pairs of atoms I,J where I
+is in one of the two specified groups, and J is in the other. The two
+groups can be the same, e.g. group "all". The created bonds will be
+of bond type {btype}, where {btype} must be a value between 1 and the
+number of bond types defined.
For a bond to be created, an I,J pair of atoms must be a distance D
apart such that {rmin} <= D <= {rmax}.
-The following settings must have been made in an input
-script before this command is used:
+The following settings must have been made in an input script before
+this style is used:
special_bonds weight for 1-2 interactions must be 0.0
a "pair_style"_pair_style.html must be defined
@@ -69,8 +109,8 @@ cannot appear in the neighbor list, to avoid creation of duplicate
bonds. The neighbor list for all atom type pairs must also extend to
a distance that encompasses the {rmax} for new bonds to create.
-An additional requirement is that your system must be ready to perform
-a simulation. This means, for example, that all
+An additional requirement for this style is that your system must be
+ready to perform a simulation. This means, for example, that all
"pair_style"_pair_style.html coefficients be set via the
"pair_coeff"_pair_coeff.html command. A "bond_style"_bond_style.html
command and all bond coefficients must also be set, even if no bonds
@@ -83,17 +123,58 @@ executes, e.g. if you wish to use long-range Coulombic interactions
via the "kspace_style"_kspace_style.html command for your subsequent
simulation.
-NOTE: If the system has no bonds to begin with, or if more bonds per
-atom are being added than currently exist, then you must insure that
-the number of bond types and the maximum number of bonds per atom are
-set to large enough values. Otherwise an error may occur when too
-many bonds are added to an atom. If the "read_data"_read_data.html
-command is used to define the system, these 2 parameters can be set
-via the "bond types" and "extra bond per atom" fields in the header
-section of the data file. If the "create_box"_create_box.html command
-is used to define the system, these 2 parameters can be set via its
-optional "bond/types" and "extra/bond/per/atom" arguments. See the
-doc pages for the 2 commands for details.
+:line
+
+The {single/bond} style creates a single bond of type {btype} between
+two atoms with IDs {batom1} and {batom2}. {Btype} must be a value
+between 1 and the number of bond types defined.
+
+The {single/angle} style creates a single angle of type {atype}
+between three atoms with IDs {aatom1}, {aatom2}, and {aatom3}. The
+ordering of the atoms is the same as in the {Angles} section of a data
+file read by the "read_data"_read_data command. I.e. the 3 atoms are
+ordered linearly within the angle; the central atom is {aatom2}.
+{Atype} must be a value between 1 and the number of angle types
+defined.
+
+The {single/dihedral} style creates a single dihedral of type {btype}
+between two atoms with IDs {batom1} and {batom2}. The ordering of the
+atoms is the same as in the {Dihedrals} section of a data file read by
+the "read_data"_read_data command. I.e. the 4 atoms are ordered
+linearly within the dihedral. {Dtype} must be a value between 1 and
+the number of dihedral types defined.
+
+:line
+
+The keyword {special} controls whether an internal list of special
+bonds is created after one or more bonds, or a single angle or
+dihedral is added to the system.
+
+The default value is {yes}. A value of {no} cannot be used
+with the {many} style.
+
+This is an expensive operation since the bond topology for the system
+must be walked to find all 1-2, 1-3, 1-4 interactions to store in an
+internal list, which is used when pairwise interactions are weighted;
+see the "special_bonds"_special_bonds.html command for details.
+
+Thus if you are adding a few bonds or a large list of angles all at
+the same time, by using this command repeatedly, it is more efficient
+to only trigger the internal list to be created once, after the last
+bond (or angle, or dihedral) is added:
+
+create_bonds single/bond 5 52 98 special no
+create_bonds single/bond 5 73 74 special no
+...
+create_bonds single/bond 5 17 386 special no
+create_bonds single/bond 4 112 183 special yes :pre
+
+Note that you MUST insure the internal list is re-built after the last
+bond (angle, dihedral) is added, before performing a simulation.
+Otherwise pairwise interactions will not be properly excluded or
+weighted. LAMMPS does NOT check that you have done this correctly.
+
+:line
[Restrictions:]
@@ -105,4 +186,6 @@ molecule template files via the "molecule"_molecule.html and
"create_atoms"_create_atoms.html, "delete_bonds"_delete_bonds.html
-[Default:] none
+[Default:]
+
+The keyword default is special = yes.
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 7b3ca714a638dc7a36cf83f229589cb9929adc66..c62c6df91c5f1ddfbb197aff8b7d12cc7edd215f 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -11,6 +11,10 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing authors: Mike Salerno (NRL) added single methods
+------------------------------------------------------------------------- */
+
#include <stdlib.h>
#include <string.h>
#include "create_bonds.h"
@@ -27,6 +31,8 @@
using namespace LAMMPS_NS;
+enum{MANY,SBOND,SANGLE,SDIHEDRAL};
+
/* ---------------------------------------------------------------------- */
CreateBonds::CreateBonds(LAMMPS *lmp) : Pointers(lmp) {}
@@ -42,25 +48,104 @@ void CreateBonds::command(int narg, char **arg)
if (atom->molecular != 1)
error->all(FLERR,"Cannot use create_bonds with non-molecular system");
- if (narg != 5) error->all(FLERR,"Illegal create_bonds command");
+ if (narg < 4) error->all(FLERR,"Illegal create_bonds command");
// parse args
- int igroup = group->find(arg[0]);
- if (igroup == -1) error->all(FLERR,"Cannot find create_bonds group ID");
- int group1bit = group->bitmask[igroup];
- igroup = group->find(arg[1]);
- if (igroup == -1) error->all(FLERR,"Cannot find create_bonds group ID");
- int group2bit = group->bitmask[igroup];
+ int style;
+
+ int iarg;
+ if (strcmp(arg[0],"many") == 0) {
+ style = MANY;
+ if (narg != 6) error->all(FLERR,"Illegal create_bonds command");
+ igroup = group->find(arg[1]);
+ if (igroup == -1) error->all(FLERR,"Cannot find create_bonds group ID");
+ group1bit = group->bitmask[igroup];
+ igroup = group->find(arg[2]);
+ if (igroup == -1) error->all(FLERR,"Cannot find create_bonds group ID");
+ group2bit = group->bitmask[igroup];
+ btype = force->inumeric(FLERR,arg[3]);
+ rmin = force->numeric(FLERR,arg[4]);
+ rmax = force->numeric(FLERR,arg[5]);
+ if (rmin > rmax) error->all(FLERR,"Illegal create_bonds command");
+ iarg = 6;
+ } else if (strcmp(arg[0],"single/bond") == 0) {
+ style = SBOND;
+ if (narg < 4) error->all(FLERR,"Illegal create_bonds command");
+ btype = force->inumeric(FLERR,arg[1]);
+ batom1 = force->tnumeric(FLERR,arg[2]);
+ batom2 = force->tnumeric(FLERR,arg[3]);
+ iarg = 4;
+ } else if (strcmp(arg[0],"single/angle") == 0) {
+ style = SANGLE;
+ if (narg < 5) error->all(FLERR,"Illegal create_bonds command");
+ atype = force->inumeric(FLERR,arg[1]);
+ aatom1 = force->tnumeric(FLERR,arg[2]);
+ aatom2 = force->tnumeric(FLERR,arg[3]);
+ aatom3 = force->tnumeric(FLERR,arg[4]);
+ iarg = 5;
+ } else if (strcmp(arg[0],"single/dihedral") == 0) {
+ style = SDIHEDRAL;
+ if (narg < 6) error->all(FLERR,"Illegal create_bonds command");
+ dtype = force->inumeric(FLERR,arg[1]);
+ datom1 = force->tnumeric(FLERR,arg[2]);
+ datom2 = force->tnumeric(FLERR,arg[3]);
+ datom3 = force->tnumeric(FLERR,arg[4]);
+ datom4 = force->tnumeric(FLERR,arg[5]);
+ iarg = 6;
+ } else error->all(FLERR,"Illegal create_bonds command");
+
+ // optional args
+
+ int specialflag = 1;
+
+ while (iarg < narg) {
+ if (strcmp(arg[iarg],"special") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal create_bonds command");
+ if (strcmp(arg[iarg+1],"yes") == 0) specialflag = 1;
+ else if (strcmp(arg[iarg+1],"no") == 0) specialflag = 0;
+ else error->all(FLERR,"Illegal create_bonds command");
+ iarg += 2;
+ } else error->all(FLERR,"Illegal create_bonds command");
+ }
+
+ // error checks
+
+ if (style == MANY) {
+ if (btype <= 0 || btype > atom->nbondtypes)
+ error->all(FLERR,"Invalid bond type in create_bonds command");
+ if (specialflag == 0)
+ error->all(FLERR,"Cannot use special no with create_bonds many");
+ } else if (style == SBOND) {
+ if (btype <= 0 || btype > atom->nbondtypes)
+ error->all(FLERR,"Invalid bond type in create_bonds command");
+ } else if (style == SANGLE) {
+ if (atype <= 0 || atype > atom->nangletypes)
+ error->all(FLERR,"Invalid angle type in create_bonds command");
+ } else if (style == SDIHEDRAL) {
+ if (dtype <= 0 || dtype > atom->ndihedraltypes)
+ error->all(FLERR,"Invalid dihedral type in create_bonds command");
+ }
+
+ // invoke creation method
+
+ if (style == MANY) many();
+ else if (style == SBOND) single_bond();
+ else if (style == SANGLE) single_angle();
+ else if (style == SDIHEDRAL) single_dihedral();
- int btype = force->inumeric(FLERR,arg[2]);
- double rmin = force->numeric(FLERR,arg[3]);
- double rmax = force->numeric(FLERR,arg[4]);
+ // trigger special list build
- if (btype <= 0 || btype > atom->nbondtypes)
- error->all(FLERR,"Invalid bond type in create_bonds command");
- if (rmin > rmax) error->all(FLERR,"Illegal create_bonds command");
+ if (specialflag) {
+ Special special(lmp);
+ special.build();
+ }
+}
+/* ---------------------------------------------------------------------- */
+
+void CreateBonds::many()
+{
double rminsq = rmin*rmin;
double rmaxsq = rmax*rmax;
@@ -221,9 +306,184 @@ void CreateBonds::command(int narg, char **arg)
nadd_bonds,atom->nbonds);
}
}
+}
+
+/* ---------------------------------------------------------------------- */
+
+void CreateBonds::single_bond()
+{
+ int m;
+
+ // check that 2 atoms exist
+
+ int count = 0;
+ if (atom->map(batom1) >= 0) count++;
+ if (atom->map(batom2) >= 0) count++;
- // re-trigger special list build
+ int allcount;
+ MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
+ if (allcount != 2)
+ error->all(FLERR,"Create_bonds single/bond atoms do not exist");
- Special special(lmp);
- special.build();
+ // create bond once or 2x if newton_bond set
+
+ int *num_bond = atom->num_bond;
+ int **bond_type = atom->bond_type;
+ tagint **bond_atom = atom->bond_atom;
+
+ if ((m = atom->map(batom1)) >= 0) {
+ if (num_bond[m] == atom->bond_per_atom)
+ error->one(FLERR,"New bond exceeded bonds per atom in create_bonds");
+ bond_type[m][num_bond[m]] = btype;
+ bond_atom[m][num_bond[m]] = batom2;
+ num_bond[m]++;
+ }
+
+ if (force->newton_bond) return;
+
+ if ((m = atom->map(batom2)) >= 0) {
+ if (num_bond[m] == atom->bond_per_atom)
+ error->one(FLERR,"New bond exceeded bonds per atom in create_bonds");
+ bond_type[m][num_bond[m]] = btype;
+ bond_atom[m][num_bond[m]] = batom1;
+ num_bond[m]++;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void CreateBonds::single_angle()
+{
+ int m;
+
+ // check that 3 atoms exist
+
+ int count = 0;
+ if (atom->map(aatom1) >= 0) count++;
+ if (atom->map(aatom2) >= 0) count++;
+ if (atom->map(aatom3) >= 0) count++;
+
+ int allcount;
+ MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
+ if (allcount != 3)
+ error->all(FLERR,"Create_bonds single/angle atoms do not exist");
+
+ // create angle once or 3x if newton_bond set
+
+ int *num_angle = atom->num_angle;
+ int **angle_type = atom->angle_type;
+ tagint **angle_atom1 = atom->angle_atom1;
+ tagint **angle_atom2 = atom->angle_atom2;
+ tagint **angle_atom3 = atom->angle_atom3;
+
+ if ((m = atom->map(aatom2)) >= 0) {
+ if (num_angle[m] == atom->angle_per_atom)
+ error->one(FLERR,"New angle exceeded angles per atom in create_bonds");
+ angle_type[m][num_angle[m]] = atype;
+ angle_atom1[m][num_angle[m]] = aatom1;
+ angle_atom2[m][num_angle[m]] = aatom2;
+ angle_atom3[m][num_angle[m]] = aatom3;
+ num_angle[m]++;
+ }
+
+ if (force->newton_bond) return;
+
+ if ((m = atom->map(aatom1)) >= 0) {
+ if (num_angle[m] == atom->angle_per_atom)
+ error->one(FLERR,"New angle exceeded angles per atom in create_bonds");
+ angle_type[m][num_angle[m]] = atype;
+ angle_atom1[m][num_angle[m]] = aatom1;
+ angle_atom2[m][num_angle[m]] = aatom2;
+ angle_atom3[m][num_angle[m]] = aatom3;
+ num_angle[m]++;
+ }
+
+ if ((m = atom->map(aatom3)) >= 0) {
+ if (num_angle[m] == atom->angle_per_atom)
+ error->one(FLERR,"New angle exceeded angles per atom in create_bonds");
+ angle_type[m][num_angle[m]] = atype;
+ angle_atom1[m][num_angle[m]] = aatom1;
+ angle_atom2[m][num_angle[m]] = aatom2;
+ angle_atom3[m][num_angle[m]] = aatom3;
+ num_angle[m]++;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void CreateBonds::single_dihedral()
+{
+ int m;
+
+ // check that 4 atoms exist
+
+ int count = 0;
+ if (atom->map(datom1) >= 0) count++;
+ if (atom->map(datom2) >= 0) count++;
+ if (atom->map(datom3) >= 0) count++;
+ if (atom->map(datom4) >= 0) count++;
+
+ int allcount;
+ MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
+ if (allcount != 4)
+ error->all(FLERR,"Create_bonds single/dihedral atoms do not exist");
+
+ // create bond once or 4x if newton_bond set
+
+ int *num_dihedral = atom->num_dihedral;
+ int **dihedral_type = atom->dihedral_type;
+ tagint **dihedral_atom1 = atom->dihedral_atom1;
+ tagint **dihedral_atom2 = atom->dihedral_atom2;
+ tagint **dihedral_atom3 = atom->dihedral_atom3;
+ tagint **dihedral_atom4 = atom->dihedral_atom4;
+
+ if ((m = atom->map(datom2)) >= 0) {
+ if (num_dihedral[m] == atom->dihedral_per_atom)
+ error->one(FLERR,
+ "New dihedral exceeded dihedrals per atom in create_bonds");
+ dihedral_type[m][num_dihedral[m]] = dtype;
+ dihedral_atom1[m][num_dihedral[m]] = datom1;
+ dihedral_atom2[m][num_dihedral[m]] = datom2;
+ dihedral_atom3[m][num_dihedral[m]] = datom3;
+ dihedral_atom4[m][num_dihedral[m]] = datom4;
+ num_dihedral[m]++;
+ }
+
+ if (force->newton_bond) return;
+
+ if ((m = atom->map(datom1)) >= 0) {
+ if (num_dihedral[m] == atom->dihedral_per_atom)
+ error->one(FLERR,
+ "New dihedral exceeded dihedrals per atom in create_bonds");
+ dihedral_type[m][num_dihedral[m]] = dtype;
+ dihedral_atom1[m][num_dihedral[m]] = datom1;
+ dihedral_atom2[m][num_dihedral[m]] = datom2;
+ dihedral_atom3[m][num_dihedral[m]] = datom3;
+ dihedral_atom4[m][num_dihedral[m]] = datom4;
+ num_dihedral[m]++;
+ }
+
+ if ((m = atom->map(datom3)) >= 0) {
+ if (num_dihedral[m] == atom->dihedral_per_atom)
+ error->one(FLERR,
+ "New dihedral exceeded dihedrals per atom in create_bonds");
+ dihedral_type[m][num_dihedral[m]] = dtype;
+ dihedral_atom1[m][num_dihedral[m]] = datom1;
+ dihedral_atom2[m][num_dihedral[m]] = datom2;
+ dihedral_atom3[m][num_dihedral[m]] = datom3;
+ dihedral_atom4[m][num_dihedral[m]] = datom4;
+ num_dihedral[m]++;
+ }
+
+ if ((m = atom->map(datom4)) >= 0) {
+ if (num_dihedral[m] == atom->dihedral_per_atom)
+ error->one(FLERR,
+ "New dihedral exceeded dihedrals per atom in create_bonds");
+ dihedral_type[m][num_dihedral[m]] = dtype;
+ dihedral_atom1[m][num_dihedral[m]] = datom1;
+ dihedral_atom2[m][num_dihedral[m]] = datom2;
+ dihedral_atom3[m][num_dihedral[m]] = datom3;
+ dihedral_atom4[m][num_dihedral[m]] = datom4;
+ num_dihedral[m]++;
+ }
}
diff --git a/src/create_bonds.h b/src/create_bonds.h
index 24b1596e37ad68b8d6d5115a2a5e124a922e5a7f..175c74f5bcb8ac5e40b80e82a699cb32110300fd 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -30,9 +30,15 @@ class CreateBonds : protected Pointers {
void command(int, char **);
private:
- inline int sbmask(int j) const {
- return j >> SBBITS & 3;
- }
+ int igroup,group1bit,group2bit;
+ int btype,atype,dtype;
+ tagint batom1,batom2,aatom1,aatom2,aatom3,datom1,datom2,datom3,datom4;
+ double rmin,rmax;
+
+ void many();
+ void single_bond();
+ void single_angle();
+ void single_dihedral();
};
}