diff --git a/src/MOLECULE/Install.sh b/src/MOLECULE/Install.sh
index 5a30b0e86..5d9f853cf 100644
--- a/src/MOLECULE/Install.sh
+++ b/src/MOLECULE/Install.sh
@@ -1,147 +1,135 @@
# Install/unInstall package files in LAMMPS
if (test $1 = 1) then
cp angle_charmm.cpp ..
cp angle_cosine.cpp ..
cp angle_cosine_delta.cpp ..
cp angle_cosine_periodic.cpp ..
cp angle_cosine_squared.cpp ..
cp angle_harmonic.cpp ..
- cp angle_hybrid.cpp ..
cp angle_table.cpp ..
cp atom_vec_angle.cpp ..
cp atom_vec_bond.cpp ..
cp atom_vec_full.cpp ..
cp atom_vec_molecular.cpp ..
cp bond_fene.cpp ..
cp bond_fene_expand.cpp ..
cp bond_harmonic.cpp ..
cp bond_morse.cpp ..
cp bond_nonlinear.cpp ..
cp bond_quartic.cpp ..
cp bond_table.cpp ..
cp dihedral_charmm.cpp ..
cp dihedral_harmonic.cpp ..
cp dihedral_helix.cpp ..
- cp dihedral_hybrid.cpp ..
cp dihedral_multi_harmonic.cpp ..
cp dihedral_opls.cpp ..
cp improper_cvff.cpp ..
cp improper_harmonic.cpp ..
- cp improper_hybrid.cpp ..
cp improper_umbrella.cpp ..
cp pair_hbond_dreiding_lj.cpp ..
cp pair_hbond_dreiding_morse.cpp ..
cp pair_lj_charmm_coul_charmm.cpp ..
cp pair_lj_charmm_coul_charmm_implicit.cpp ..
cp pair_lj_cut_tip4p_cut.cpp ..
cp angle_charmm.h ..
cp angle_cosine.h ..
cp angle_cosine_delta.h ..
cp angle_cosine_periodic.h ..
cp angle_cosine_squared.h ..
cp angle_harmonic.h ..
- cp angle_hybrid.h ..
cp angle_table.h ..
cp atom_vec_angle.h ..
cp atom_vec_bond.h ..
cp atom_vec_full.h ..
cp atom_vec_molecular.h ..
cp bond_fene.h ..
cp bond_fene_expand.h ..
cp bond_harmonic.h ..
cp bond_morse.h ..
cp bond_nonlinear.h ..
cp bond_quartic.h ..
cp bond_table.h ..
cp dihedral_charmm.h ..
cp dihedral_harmonic.h ..
cp dihedral_helix.h ..
- cp dihedral_hybrid.h ..
cp dihedral_multi_harmonic.h ..
cp dihedral_opls.h ..
cp improper_cvff.h ..
cp improper_harmonic.h ..
- cp improper_hybrid.h ..
cp improper_umbrella.h ..
cp pair_hbond_dreiding_lj.h ..
cp pair_hbond_dreiding_morse.h ..
cp pair_lj_charmm_coul_charmm.h ..
cp pair_lj_charmm_coul_charmm_implicit.h ..
cp pair_lj_cut_tip4p_cut.h ..
elif (test $1 = 0) then
rm -f ../angle_charmm.cpp
rm -f ../angle_cosine.cpp
rm -f ../angle_cosine_delta.cpp
rm -f ../angle_cosine_periodic.cpp
rm -f ../angle_cosine_squared.cpp
rm -f ../angle_harmonic.cpp
- rm -f ../angle_hybrid.cpp
rm -f ../angle_table.cpp
rm -f ../atom_vec_angle.cpp
rm -f ../atom_vec_bond.cpp
rm -f ../atom_vec_full.cpp
rm -f ../atom_vec_molecular.cpp
rm -f ../bond_fene.cpp
rm -f ../bond_fene_expand.cpp
rm -f ../bond_harmonic.cpp
rm -f ../bond_morse.cpp
rm -f ../bond_nonlinear.cpp
rm -f ../bond_quartic.cpp
rm -f ../bond_table.cpp
rm -f ../dihedral_charmm.cpp
rm -f ../dihedral_harmonic.cpp
rm -f ../dihedral_helix.cpp
- rm -f ../dihedral_hybrid.cpp
rm -f ../dihedral_multi_harmonic.cpp
rm -f ../dihedral_opls.cpp
rm -f ../improper_cvff.cpp
rm -f ../improper_harmonic.cpp
- rm -f ../improper_hybrid.cpp
rm -f ../improper_umbrella.cpp
rm -f ../pair_hbond_dreiding_lj.cpp
rm -f ../pair_hbond_dreiding_morse.cpp
rm -f ../pair_lj_charmm_coul_charmm.cpp
rm -f ../pair_lj_charmm_coul_charmm_implicit.cpp
rm -f ../pair_lj_cut_tip4p_cut.cpp
rm -f ../angle_charmm.h
rm -f ../angle_cosine.h
rm -f ../angle_cosine_delta.h
rm -f ../angle_cosine_periodic.h
rm -f ../angle_cosine_squared.h
rm -f ../angle_harmonic.h
- rm -f ../angle_hybrid.h
rm -f ../angle_table.h
rm -f ../atom_vec_angle.h
rm -f ../atom_vec_bond.h
rm -f ../atom_vec_full.h
rm -f ../atom_vec_molecular.h
rm -f ../bond_fene.h
rm -f ../bond_fene_expand.h
rm -f ../bond_harmonic.h
rm -f ../bond_morse.h
rm -f ../bond_nonlinear.h
rm -f ../bond_quartic.h
rm -f ../bond_table.h
rm -f ../dihedral_charmm.h
rm -f ../dihedral_harmonic.h
rm -f ../dihedral_helix.h
- rm -f ../dihedral_hybrid.h
rm -f ../dihedral_multi_harmonic.h
rm -f ../dihedral_opls.h
rm -f ../improper_cvff.h
rm -f ../improper_harmonic.h
- rm -f ../improper_hybrid.h
rm -f ../improper_umbrella.h
rm -f ../pair_hbond_dreiding_lj.h
rm -f ../pair_hbond_dreiding_morse.h
rm -f ../pair_lj_charmm_coul_charmm.h
rm -f ../pair_lj_charmm_coul_charmm_implicit.h
rm -f ../pair_lj_cut_tip4p_cut.h
fi
diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
new file mode 100644
index 000000000..36e8e8888
--- /dev/null
+++ b/src/angle_hybrid.cpp
@@ -0,0 +1,368 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://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 "math.h"
+#include "string.h"
+#include "ctype.h"
+#include "angle_hybrid.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define EXTRA 1000
+
+/* ---------------------------------------------------------------------- */
+
+AngleHybrid::AngleHybrid(LAMMPS *lmp) : Angle(lmp)
+{
+ nstyles = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleHybrid::~AngleHybrid()
+{
+ if (nstyles) {
+ for (int i = 0; i < nstyles; i++) delete styles[i];
+ delete [] styles;
+ for (int i = 0; i < nstyles; i++) delete [] keywords[i];
+ delete [] keywords;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(map);
+ delete [] nanglelist;
+ delete [] maxangle;
+ for (int i = 0; i < nstyles; i++)
+ memory->destroy(anglelist[i]);
+ delete [] anglelist;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleHybrid::compute(int eflag, int vflag)
+{
+ int i,j,m,n;
+
+ // save ptrs to original anglelist
+
+ int nanglelist_orig = neighbor->nanglelist;
+ int **anglelist_orig = neighbor->anglelist;
+
+ // if this is re-neighbor step, create sub-style anglelists
+ // nanglelist[] = length of each sub-style list
+ // realloc sub-style anglelist if necessary
+ // load sub-style anglelist with 4 values from original anglelist
+
+ if (neighbor->ago == 0) {
+ for (m = 0; m < nstyles; m++) nanglelist[m] = 0;
+ for (i = 0; i < nanglelist_orig; i++) {
+ m = map[anglelist_orig[i][3]];
+ if (m >= 0) nanglelist[m]++;
+ }
+ for (m = 0; m < nstyles; m++) {
+ if (nanglelist[m] > maxangle[m]) {
+ memory->destroy(anglelist[m]);
+ maxangle[m] = nanglelist[m] + EXTRA;
+ memory->create(anglelist[m],maxangle[m],4,"angle_hybrid:anglelist");
+ }
+ nanglelist[m] = 0;
+ }
+ for (i = 0; i < nanglelist_orig; i++) {
+ m = map[anglelist_orig[i][3]];
+ if (m < 0) continue;
+ n = nanglelist[m];
+ anglelist[m][n][0] = anglelist_orig[i][0];
+ anglelist[m][n][1] = anglelist_orig[i][1];
+ anglelist[m][n][2] = anglelist_orig[i][2];
+ anglelist[m][n][3] = anglelist_orig[i][3];
+ nanglelist[m]++;
+ }
+ }
+
+ // call each sub-style's compute function
+ // set neighbor->anglelist to sub-style anglelist before call
+ // accumulate sub-style global/peratom energy/virial in hybrid
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ for (m = 0; m < nstyles; m++) {
+ neighbor->nanglelist = nanglelist[m];
+ neighbor->anglelist = anglelist[m];
+
+ styles[m]->compute(eflag,vflag);
+
+ if (eflag_global) energy += styles[m]->energy;
+ if (vflag_global)
+ for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
+ if (eflag_atom) {
+ n = atom->nlocal;
+ if (force->newton_bond) n += atom->nghost;
+ double *eatom_substyle = styles[m]->eatom;
+ for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+ }
+ if (vflag_atom) {
+ n = atom->nlocal;
+ if (force->newton_bond) n += atom->nghost;
+ double **vatom_substyle = styles[m]->vatom;
+ for (i = 0; i < n; i++)
+ for (j = 0; j < 6; j++)
+ vatom[i][j] += vatom_substyle[i][j];
+ }
+ }
+
+ // restore ptrs to original anglelist
+
+ neighbor->nanglelist = nanglelist_orig;
+ neighbor->anglelist = anglelist_orig;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleHybrid::allocate()
+{
+ allocated = 1;
+ int n = atom->nangletypes;
+
+ memory->create(map,n+1,"angle:map");
+ memory->create(setflag,n+1,"angle:setflag");
+ for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+ nanglelist = new int[nstyles];
+ maxangle = new int[nstyles];
+ anglelist = new int**[nstyles];
+ for (int m = 0; m < nstyles; m++) maxangle[m] = 0;
+ for (int m = 0; m < nstyles; m++) anglelist[m] = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ create one angle style for each arg in list
+------------------------------------------------------------------------- */
+
+void AngleHybrid::settings(int narg, char **arg)
+{
+ int i,m,istyle;
+
+ if (narg < 1) error->all(FLERR,"Illegal angle_style command");
+
+ // delete old lists, since cannot just change settings
+
+ if (nstyles) {
+ for (int i = 0; i < nstyles; i++) delete styles[i];
+ delete [] styles;
+ for (int i = 0; i < nstyles; i++) delete [] keywords[i];
+ delete [] keywords;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(map);
+ delete [] nanglelist;
+ delete [] maxangle;
+ for (int i = 0; i < nstyles; i++)
+ memory->destroy(anglelist[i]);
+ delete [] anglelist;
+ }
+ allocated = 0;
+
+ // count sub-styles by skipping numeric args
+ // one exception is 1st arg of style "table", which is non-numeric word
+ // need a better way to skip these exceptions
+
+ nstyles = 0;
+ i = 0;
+ while (i < narg) {
+ if (strcmp(arg[i],"table") == 0) i++;
+ i++;
+ while (i < narg && !isalpha(arg[i][0])) i++;
+ nstyles++;
+ }
+
+ // allocate list of sub-styles
+
+ styles = new Angle*[nstyles];
+ keywords = new char*[nstyles];
+
+ // allocate each sub-style and call its settings() with subset of args
+ // define subset of args for a sub-style by skipping numeric args
+ // one exception is 1st arg of style "table", which is non-numeric
+ // need a better way to skip these exceptions
+
+ int dummy;
+ nstyles = 0;
+ i = 0;
+
+ while (i < narg) {
+ for (m = 0; m < nstyles; m++)
+ if (strcmp(arg[i],keywords[m]) == 0)
+ error->all(FLERR,"Angle style hybrid cannot use "
+ "same angle style twice");
+ if (strcmp(arg[i],"hybrid") == 0)
+ error->all(FLERR,"Angle style hybrid cannot have hybrid as an argument");
+ if (strcmp(arg[i],"none") == 0)
+ error->all(FLERR,"Angle style hybrid cannot have none as an argument");
+ styles[nstyles] = force->new_angle(arg[i],lmp->suffix,dummy);
+ keywords[nstyles] = new char[strlen(arg[i])+1];
+ strcpy(keywords[nstyles],arg[i]);
+ istyle = i;
+ if (strcmp(arg[i],"table") == 0) i++;
+ i++;
+ while (i < narg && !isalpha(arg[i][0])) i++;
+ styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);
+ nstyles++;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one type
+---------------------------------------------------------------------- */
+
+void AngleHybrid::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(arg[0],atom->nangletypes,ilo,ihi);
+
+ // 2nd arg = angle sub-style name
+ // allow for "none" or "skip" as valid sub-style name
+
+ int m;
+ for (m = 0; m < nstyles; m++)
+ if (strcmp(arg[1],keywords[m]) == 0) break;
+
+ int none = 0;
+ int skip = 0;
+ if (m == nstyles) {
+ if (strcmp(arg[1],"none") == 0) none = 1;
+ else if (strcmp(arg[1],"skip") == 0) none = skip = 1;
+ else error->all(FLERR,"Angle coeff for hybrid has invalid style");
+ }
+
+ // move 1st arg to 2nd arg
+ // just copy ptrs, since arg[] points into original input line
+
+ arg[1] = arg[0];
+
+ // invoke sub-style coeff() starting with 1st arg
+
+ if (!none) styles[m]->coeff(narg-1,&arg[1]);
+
+ // set setflag and which type maps to which sub-style
+ // if sub-style is skip: auxiliary class2 setting in data file so ignore
+ // if sub-style is none: set hybrid setflag, wipe out map
+
+ for (int i = ilo; i <= ihi; i++) {
+ if (skip) continue;
+ else if (none) {
+ setflag[i] = 1;
+ map[i] = -1;
+ } else {
+ setflag[i] = styles[m]->setflag[i];
+ map[i] = m;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ run angle style specific initialization
+------------------------------------------------------------------------- */
+
+void AngleHybrid::init_style()
+{
+ for (int m = 0; m < nstyles; m++)
+ if (styles[m]) styles[m]->init_style();
+}
+
+/* ----------------------------------------------------------------------
+ return an equilbrium angle length
+------------------------------------------------------------------------- */
+
+double AngleHybrid::equilibrium_angle(int i)
+{
+ if (map[i] < 0)
+ error->one(FLERR,"Invoked angle equil angle on angle style none");
+ return styles[map[i]]->equilibrium_angle(i);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void AngleHybrid::write_restart(FILE *fp)
+{
+ fwrite(&nstyles,sizeof(int),1,fp);
+
+ int n;
+ for (int m = 0; m < nstyles; m++) {
+ n = strlen(keywords[m]) + 1;
+ fwrite(&n,sizeof(int),1,fp);
+ fwrite(keywords[m],sizeof(char),n,fp);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void AngleHybrid::read_restart(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) fread(&nstyles,sizeof(int),1,fp);
+ MPI_Bcast(&nstyles,1,MPI_INT,0,world);
+ styles = new Angle*[nstyles];
+ keywords = new char*[nstyles];
+
+ allocate();
+
+ int n,dummy;
+ for (int m = 0; m < nstyles; m++) {
+ if (me == 0) fread(&n,sizeof(int),1,fp);
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ keywords[m] = new char[n];
+ if (me == 0) fread(keywords[m],sizeof(char),n,fp);
+ MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
+ styles[m] = force->new_angle(keywords[m],lmp->suffix,dummy);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleHybrid::single(int type, int i1, int i2, int i3)
+{
+ if (map[type] < 0) error->one(FLERR,"Invoked angle single on angle style none");
+ return styles[map[type]]->single(type,i1,i2,i3);
+}
+
+/* ----------------------------------------------------------------------
+ memory usage
+------------------------------------------------------------------------- */
+
+double AngleHybrid::memory_usage()
+{
+ double bytes = maxeatom * sizeof(double);
+ bytes += maxvatom*6 * sizeof(double);
+ for (int m = 0; m < nstyles; m++) bytes += maxangle[m]*4 * sizeof(int);
+ for (int m = 0; m < nstyles; m++)
+ if (styles[m]) bytes += styles[m]->memory_usage();
+ return bytes;
+}
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
new file mode 100644
index 000000000..cd14178d8
--- /dev/null
+++ b/src/angle_hybrid.h
@@ -0,0 +1,95 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://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.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(hybrid,AngleHybrid)
+
+#else
+
+#ifndef LMP_ANGLE_HYBRID_H
+#define LMP_ANGLE_HYBRID_H
+
+#include "stdio.h"
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleHybrid : public Angle {
+ public:
+ int nstyles; // # of different angle styles
+ Angle **styles; // class list for each Angle style
+ char **keywords; // keyword for each Angle style
+
+ AngleHybrid(class LAMMPS *);
+ ~AngleHybrid();
+ void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double equilibrium_angle(int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ double single(int, int, int, int);
+ double memory_usage();
+
+ private:
+ int *map; // which style each angle type points to
+
+ int *nanglelist; // # of angles in sub-style anglelists
+ int *maxangle; // max # of angles sub-style lists can store
+ int ***anglelist; // anglelist for each sub-style
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Angle style hybrid cannot use same angle style twice
+
+Self-explanatory.
+
+E: Angle style hybrid cannot have hybrid as an argument
+
+Self-explanatory.
+
+E: Angle style hybrid cannot have none as an argument
+
+Self-explanatory.
+
+E: Angle coeff for hybrid has invalid style
+
+Angle style hybrid uses another angle style as one of its
+coefficients. The angle style used in the angle_coeff command or read
+from a restart file is not recognized.
+
+E: Invoked angle equil angle on angle style none
+
+Self-explanatory.
+
+E: Invoked angle single on angle style none
+
+Self-explanatory.
+
+*/
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
new file mode 100644
index 000000000..7b0dea64d
--- /dev/null
+++ b/src/dihedral_hybrid.cpp
@@ -0,0 +1,350 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://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 "math.h"
+#include "string.h"
+#include "ctype.h"
+#include "dihedral_hybrid.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define EXTRA 1000
+
+/* ---------------------------------------------------------------------- */
+
+DihedralHybrid::DihedralHybrid(LAMMPS *lmp) : Dihedral(lmp)
+{
+ nstyles = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DihedralHybrid::~DihedralHybrid()
+{
+ if (nstyles) {
+ for (int i = 0; i < nstyles; i++) delete styles[i];
+ delete [] styles;
+ for (int i = 0; i < nstyles; i++) delete [] keywords[i];
+ delete [] keywords;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(map);
+ delete [] ndihedrallist;
+ delete [] maxdihedral;
+ for (int i = 0; i < nstyles; i++)
+ memory->destroy(dihedrallist[i]);
+ delete [] dihedrallist;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybrid::compute(int eflag, int vflag)
+{
+ int i,j,m,n;
+
+ // save ptrs to original dihedrallist
+
+ int ndihedrallist_orig = neighbor->ndihedrallist;
+ int **dihedrallist_orig = neighbor->dihedrallist;
+
+ // if this is re-neighbor step, create sub-style dihedrallists
+ // ndihedrallist[] = length of each sub-style list
+ // realloc sub-style dihedrallist if necessary
+ // load sub-style dihedrallist with 5 values from original dihedrallist
+
+ if (neighbor->ago == 0) {
+ for (m = 0; m < nstyles; m++) ndihedrallist[m] = 0;
+ for (i = 0; i < ndihedrallist_orig; i++) {
+ m = map[dihedrallist_orig[i][4]];
+ if (m >= 0) ndihedrallist[m]++;
+ }
+ for (m = 0; m < nstyles; m++) {
+ if (ndihedrallist[m] > maxdihedral[m]) {
+ memory->destroy(dihedrallist[m]);
+ maxdihedral[m] = ndihedrallist[m] + EXTRA;
+ memory->create(dihedrallist[m],maxdihedral[m],5,
+ "dihedral_hybrid:dihedrallist");
+ }
+ ndihedrallist[m] = 0;
+ }
+ for (i = 0; i < ndihedrallist_orig; i++) {
+ m = map[dihedrallist_orig[i][4]];
+ if (m < 0) continue;
+ n = ndihedrallist[m];
+ dihedrallist[m][n][0] = dihedrallist_orig[i][0];
+ dihedrallist[m][n][1] = dihedrallist_orig[i][1];
+ dihedrallist[m][n][2] = dihedrallist_orig[i][2];
+ dihedrallist[m][n][3] = dihedrallist_orig[i][3];
+ dihedrallist[m][n][4] = dihedrallist_orig[i][4];
+ ndihedrallist[m]++;
+ }
+ }
+
+ // call each sub-style's compute function
+ // set neighbor->dihedrallist to sub-style dihedrallist before call
+ // accumulate sub-style global/peratom energy/virial in hybrid
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ for (m = 0; m < nstyles; m++) {
+ neighbor->ndihedrallist = ndihedrallist[m];
+ neighbor->dihedrallist = dihedrallist[m];
+
+ styles[m]->compute(eflag,vflag);
+
+ if (eflag_global) energy += styles[m]->energy;
+ if (vflag_global)
+ for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
+ if (eflag_atom) {
+ n = atom->nlocal;
+ if (force->newton_bond) n += atom->nghost;
+ double *eatom_substyle = styles[m]->eatom;
+ for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+ }
+ if (vflag_atom) {
+ n = atom->nlocal;
+ if (force->newton_bond) n += atom->nghost;
+ double **vatom_substyle = styles[m]->vatom;
+ for (i = 0; i < n; i++)
+ for (j = 0; j < 6; j++)
+ vatom[i][j] += vatom_substyle[i][j];
+ }
+ }
+
+ // restore ptrs to original dihedrallist
+
+ neighbor->ndihedrallist = ndihedrallist_orig;
+ neighbor->dihedrallist = dihedrallist_orig;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybrid::allocate()
+{
+ allocated = 1;
+ int n = atom->ndihedraltypes;
+
+ memory->create(map,n+1,"dihedral:map");
+ memory->create(setflag,n+1,"dihedral:setflag");
+ for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+ ndihedrallist = new int[nstyles];
+ maxdihedral = new int[nstyles];
+ dihedrallist = new int**[nstyles];
+ for (int m = 0; m < nstyles; m++) maxdihedral[m] = 0;
+ for (int m = 0; m < nstyles; m++) dihedrallist[m] = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ create one dihedral style for each arg in list
+------------------------------------------------------------------------- */
+
+void DihedralHybrid::settings(int narg, char **arg)
+{
+ int i,m,istyle;
+
+ if (narg < 1) error->all(FLERR,"Illegal dihedral_style command");
+
+ // delete old lists, since cannot just change settings
+
+ if (nstyles) {
+ for (int i = 0; i < nstyles; i++) delete styles[i];
+ delete [] styles;
+ for (int i = 0; i < nstyles; i++) delete [] keywords[i];
+ delete [] keywords;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(map);
+ delete [] ndihedrallist;
+ delete [] maxdihedral;
+ for (int i = 0; i < nstyles; i++)
+ memory->destroy(dihedrallist[i]);
+ delete [] dihedrallist;
+ }
+ allocated = 0;
+
+ // count sub-styles by skipping numeric args
+ // one exception is 1st arg of style "table", which is non-numeric word
+ // need a better way to skip these exceptions
+
+ nstyles = 0;
+ i = 0;
+ while (i < narg) {
+ if (strcmp(arg[i],"table") == 0) i++;
+ i++;
+ while (i < narg && !isalpha(arg[i][0])) i++;
+ nstyles++;
+ }
+
+ // allocate list of sub-styles
+
+ styles = new Dihedral*[nstyles];
+ keywords = new char*[nstyles];
+
+ // allocate each sub-style and call its settings() with subset of args
+ // define subset of args for a sub-style by skipping numeric args
+ // one exception is 1st arg of style "table", which is non-numeric
+ // need a better way to skip these exceptions
+
+ int dummy;
+ nstyles = 0;
+ i = 0;
+
+ while (i < narg) {
+ for (m = 0; m < nstyles; m++)
+ if (strcmp(arg[i],keywords[m]) == 0)
+ error->all(FLERR,"Dihedral style hybrid cannot use "
+ "same dihedral style twice");
+ if (strcmp(arg[i],"hybrid") == 0)
+ error->all(FLERR,
+ "Dihedral style hybrid cannot have hybrid as an argument");
+ if (strcmp(arg[i],"none") == 0)
+ error->all(FLERR,"Dihedral style hybrid cannot have none as an argument");
+ styles[nstyles] = force->new_dihedral(arg[i],lmp->suffix,dummy);
+ keywords[nstyles] = new char[strlen(arg[i])+1];
+ strcpy(keywords[nstyles],arg[i]);
+ istyle = i;
+ if (strcmp(arg[i],"table") == 0) i++;
+ i++;
+ while (i < narg && !isalpha(arg[i][0])) i++;
+ styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);
+ nstyles++;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one type
+---------------------------------------------------------------------- */
+
+void DihedralHybrid::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
+
+ // 2nd arg = dihedral sub-style name
+ // allow for "none" or "skip" as valid sub-style name
+
+ int m;
+ for (m = 0; m < nstyles; m++)
+ if (strcmp(arg[1],keywords[m]) == 0) break;
+
+ int none = 0;
+ int skip = 0;
+ if (m == nstyles) {
+ if (strcmp(arg[1],"none") == 0) none = 1;
+ else if (strcmp(arg[1],"skip") == 0) none = skip = 1;
+ else error->all(FLERR,"Dihedral coeff for hybrid has invalid style");
+ }
+
+ // move 1st arg to 2nd arg
+ // just copy ptrs, since arg[] points into original input line
+
+ arg[1] = arg[0];
+
+ // invoke sub-style coeff() starting with 1st arg
+
+ if (!none) styles[m]->coeff(narg-1,&arg[1]);
+
+ // set setflag and which type maps to which sub-style
+ // if sub-style is skip: auxiliary class2 setting in data file so ignore
+ // if sub-style is none and not skip: set hybrid setflag, wipe out map
+
+ for (int i = ilo; i <= ihi; i++) {
+ if (skip) continue;
+ else if (none) {
+ setflag[i] = 1;
+ map[i] = -1;
+ } else {
+ setflag[i] = styles[m]->setflag[i];
+ map[i] = m;
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybrid::init_style()
+{
+ for (int m = 0; m < nstyles; m++)
+ if (styles[m]) styles[m]->init_style();
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void DihedralHybrid::write_restart(FILE *fp)
+{
+ fwrite(&nstyles,sizeof(int),1,fp);
+
+ int n;
+ for (int m = 0; m < nstyles; m++) {
+ n = strlen(keywords[m]) + 1;
+ fwrite(&n,sizeof(int),1,fp);
+ fwrite(keywords[m],sizeof(char),n,fp);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void DihedralHybrid::read_restart(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) fread(&nstyles,sizeof(int),1,fp);
+ MPI_Bcast(&nstyles,1,MPI_INT,0,world);
+ styles = new Dihedral*[nstyles];
+ keywords = new char*[nstyles];
+
+ allocate();
+
+ int n,dummy;
+ for (int m = 0; m < nstyles; m++) {
+ if (me == 0) fread(&n,sizeof(int),1,fp);
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ keywords[m] = new char[n];
+ if (me == 0) fread(keywords[m],sizeof(char),n,fp);
+ MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
+ styles[m] = force->new_dihedral(keywords[m],lmp->suffix,dummy);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ memory usage
+------------------------------------------------------------------------- */
+
+double DihedralHybrid::memory_usage()
+{
+ double bytes = maxeatom * sizeof(double);
+ bytes += maxvatom*6 * sizeof(double);
+ for (int m = 0; m < nstyles; m++) bytes += maxdihedral[m]*5 * sizeof(int);
+ for (int m = 0; m < nstyles; m++)
+ if (styles[m]) bytes += styles[m]->memory_usage();
+ return bytes;
+}
diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h
new file mode 100644
index 000000000..1526415c4
--- /dev/null
+++ b/src/dihedral_hybrid.h
@@ -0,0 +1,85 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://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.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+
+DihedralStyle(hybrid,DihedralHybrid)
+
+#else
+
+#ifndef LMP_DIHEDRAL_HYBRID_H
+#define LMP_DIHEDRAL_HYBRID_H
+
+#include "stdio.h"
+#include "dihedral.h"
+
+namespace LAMMPS_NS {
+
+class DihedralHybrid : public Dihedral {
+ public:
+ int nstyles; // # of different dihedral styles
+ Dihedral **styles; // class list for each Dihedral style
+ char **keywords; // keyword for each dihedral style
+
+ DihedralHybrid(class LAMMPS *);
+ ~DihedralHybrid();
+ void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ double memory_usage();
+
+ private:
+ int *map; // which style each dihedral type points to
+
+ int *ndihedrallist; // # of dihedrals in sub-style dihedrallists
+ int *maxdihedral; // max # of dihedrals sub-style lists can store
+ int ***dihedrallist; // dihedrallist for each sub-style
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Dihedral style hybrid cannot use same dihedral style twice
+
+Self-explanatory.
+
+E: Dihedral style hybrid cannot have hybrid as an argument
+
+Self-explanatory.
+
+E: Dihedral style hybrid cannot have none as an argument
+
+Self-explanatory.
+
+E: Dihedral coeff for hybrid has invalid style
+
+Dihedral style hybrid uses another dihedral style as one of its
+coefficients. The dihedral style used in the dihedral_coeff command
+or read from a restart file is not recognized.
+
+*/
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
new file mode 100644
index 000000000..9212051e3
--- /dev/null
+++ b/src/improper_hybrid.cpp
@@ -0,0 +1,338 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://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 "math.h"
+#include "string.h"
+#include "ctype.h"
+#include "improper_hybrid.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define EXTRA 1000
+
+/* ---------------------------------------------------------------------- */
+
+ImproperHybrid::ImproperHybrid(LAMMPS *lmp) : Improper(lmp)
+{
+ nstyles = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperHybrid::~ImproperHybrid()
+{
+ if (nstyles) {
+ for (int i = 0; i < nstyles; i++) delete styles[i];
+ delete [] styles;
+ for (int i = 0; i < nstyles; i++) delete [] keywords[i];
+ delete [] keywords;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(map);
+ delete [] nimproperlist;
+ delete [] maximproper;
+ for (int i = 0; i < nstyles; i++)
+ memory->destroy(improperlist[i]);
+ delete [] improperlist;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperHybrid::compute(int eflag, int vflag)
+{
+ int i,j,m,n;
+
+ // save ptrs to original improperlist
+
+ int nimproperlist_orig = neighbor->nimproperlist;
+ int **improperlist_orig = neighbor->improperlist;
+
+ // if this is re-neighbor step, create sub-style improperlists
+ // nimproperlist[] = length of each sub-style list
+ // realloc sub-style improperlist if necessary
+ // load sub-style improperlist with 5 values from original improperlist
+
+ if (neighbor->ago == 0) {
+ for (m = 0; m < nstyles; m++) nimproperlist[m] = 0;
+ for (i = 0; i < nimproperlist_orig; i++) {
+ m = map[improperlist_orig[i][4]];
+ nimproperlist[m]++;
+ }
+ for (m = 0; m < nstyles; m++) {
+ if (nimproperlist[m] > maximproper[m]) {
+ memory->destroy(improperlist[m]);
+ maximproper[m] = nimproperlist[m] + EXTRA;
+ memory->create(improperlist[m],maximproper[m],5,
+ "improper_hybrid:improperlist");
+ }
+ nimproperlist[m] = 0;
+ }
+ for (i = 0; i < nimproperlist_orig; i++) {
+ m = map[improperlist_orig[i][4]];
+ if (m < 0) continue;
+ n = nimproperlist[m];
+ improperlist[m][n][0] = improperlist_orig[i][0];
+ improperlist[m][n][1] = improperlist_orig[i][1];
+ improperlist[m][n][2] = improperlist_orig[i][2];
+ improperlist[m][n][3] = improperlist_orig[i][3];
+ improperlist[m][n][4] = improperlist_orig[i][4];
+ nimproperlist[m]++;
+ }
+ }
+
+ // call each sub-style's compute function
+ // set neighbor->improperlist to sub-style improperlist before call
+ // accumulate sub-style global/peratom energy/virial in hybrid
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ for (m = 0; m < nstyles; m++) {
+ neighbor->nimproperlist = nimproperlist[m];
+ neighbor->improperlist = improperlist[m];
+
+ styles[m]->compute(eflag,vflag);
+
+ if (eflag_global) energy += styles[m]->energy;
+ if (vflag_global)
+ for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
+ if (eflag_atom) {
+ n = atom->nlocal;
+ if (force->newton_bond) n += atom->nghost;
+ double *eatom_substyle = styles[m]->eatom;
+ for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+ }
+ if (vflag_atom) {
+ n = atom->nlocal;
+ if (force->newton_bond) n += atom->nghost;
+ double **vatom_substyle = styles[m]->vatom;
+ for (i = 0; i < n; i++)
+ for (j = 0; j < 6; j++)
+ vatom[i][j] += vatom_substyle[i][j];
+ }
+ }
+
+ // restore ptrs to original improperlist
+
+ neighbor->nimproperlist = nimproperlist_orig;
+ neighbor->improperlist = improperlist_orig;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperHybrid::allocate()
+{
+ allocated = 1;
+ int n = atom->nimpropertypes;
+
+ memory->create(map,n+1,"improper:map");
+ memory->create(setflag,n+1,"improper:setflag");
+ for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+ nimproperlist = new int[nstyles];
+ maximproper = new int[nstyles];
+ improperlist = new int**[nstyles];
+ for (int m = 0; m < nstyles; m++) maximproper[m] = 0;
+ for (int m = 0; m < nstyles; m++) improperlist[m] = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ create one improper style for each arg in list
+------------------------------------------------------------------------- */
+
+void ImproperHybrid::settings(int narg, char **arg)
+{
+ int i,m,istyle;
+
+ if (narg < 1) error->all(FLERR,"Illegal improper_style command");
+
+ // delete old lists, since cannot just change settings
+
+ if (nstyles) {
+ for (int i = 0; i < nstyles; i++) delete styles[i];
+ delete [] styles;
+ for (int i = 0; i < nstyles; i++) delete [] keywords[i];
+ delete [] keywords;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(map);
+ delete [] nimproperlist;
+ delete [] maximproper;
+ for (int i = 0; i < nstyles; i++)
+ memory->destroy(improperlist[i]);
+ delete [] improperlist;
+ }
+ allocated = 0;
+
+ // count sub-styles by skipping numeric args
+ // one exception is 1st arg of style "table", which is non-numeric word
+ // need a better way to skip these exceptions
+
+ nstyles = 0;
+ i = 0;
+ while (i < narg) {
+ if (strcmp(arg[i],"table") == 0) i++;
+ i++;
+ while (i < narg && !isalpha(arg[i][0])) i++;
+ nstyles++;
+ }
+
+ // allocate list of sub-styles
+
+ styles = new Improper*[nstyles];
+ keywords = new char*[nstyles];
+
+ // allocate each sub-style and call its settings() with subset of args
+ // define subset of args for a sub-style by skipping numeric args
+ // one exception is 1st arg of style "table", which is non-numeric
+ // need a better way to skip these exceptions
+
+ int dummy;
+ nstyles = 0;
+ i = 0;
+
+ while (i < narg) {
+ for (m = 0; m < nstyles; m++)
+ if (strcmp(arg[i],keywords[m]) == 0)
+ error->all(FLERR,"Improper style hybrid cannot use "
+ "same improper style twice");
+ if (strcmp(arg[i],"hybrid") == 0)
+ error->all(FLERR,
+ "Improper style hybrid cannot have hybrid as an argument");
+ if (strcmp(arg[i],"none") == 0)
+ error->all(FLERR,"Improper style hybrid cannot have none as an argument");
+ styles[nstyles] = force->new_improper(arg[i],lmp->suffix,dummy);
+ keywords[nstyles] = new char[strlen(arg[i])+1];
+ strcpy(keywords[nstyles],arg[i]);
+ istyle = i;
+ if (strcmp(arg[i],"table") == 0) i++;
+ i++;
+ while (i < narg && !isalpha(arg[i][0])) i++;
+ styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);
+ nstyles++;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one type
+---------------------------------------------------------------------- */
+
+void ImproperHybrid::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(arg[0],atom->nimpropertypes,ilo,ihi);
+
+ // 2nd arg = improper sub-style name
+ // allow for "none" as valid sub-style name
+
+ int m;
+ for (m = 0; m < nstyles; m++)
+ if (strcmp(arg[1],keywords[m]) == 0) break;
+
+ int none = 0;
+ if (m == nstyles) {
+ if (strcmp(arg[1],"none") == 0) none = 1;
+ else error->all(FLERR,"Improper coeff for hybrid has invalid style");
+ }
+
+ // move 1st arg to 2nd arg
+ // just copy ptrs, since arg[] points into original input line
+
+ arg[1] = arg[0];
+
+ // invoke sub-style coeff() starting with 1st arg
+
+ if (!none) styles[m]->coeff(narg-1,&arg[1]);
+
+ // set setflag and which type maps to which sub-style
+ // if sub-style is none: set hybrid setflag, wipe out map
+
+ for (int i = ilo; i <= ihi; i++) {
+ if (none) {
+ setflag[i] = 1;
+ map[i] = -1;
+ } else {
+ setflag[i] = styles[m]->setflag[i];
+ map[i] = m;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void ImproperHybrid::write_restart(FILE *fp)
+{
+ fwrite(&nstyles,sizeof(int),1,fp);
+
+ int n;
+ for (int m = 0; m < nstyles; m++) {
+ n = strlen(keywords[m]) + 1;
+ fwrite(&n,sizeof(int),1,fp);
+ fwrite(keywords[m],sizeof(char),n,fp);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void ImproperHybrid::read_restart(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) fread(&nstyles,sizeof(int),1,fp);
+ MPI_Bcast(&nstyles,1,MPI_INT,0,world);
+ styles = new Improper*[nstyles];
+ keywords = new char*[nstyles];
+
+ allocate();
+
+ int n,dummy;
+ for (int m = 0; m < nstyles; m++) {
+ if (me == 0) fread(&n,sizeof(int),1,fp);
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ keywords[m] = new char[n];
+ if (me == 0) fread(keywords[m],sizeof(char),n,fp);
+ MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
+ styles[m] = force->new_improper(keywords[m],lmp->suffix,dummy);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ memory usage
+------------------------------------------------------------------------- */
+
+double ImproperHybrid::memory_usage()
+{
+ double bytes = maxeatom * sizeof(double);
+ bytes += maxvatom*6 * sizeof(double);
+ for (int m = 0; m < nstyles; m++) bytes += maximproper[m]*5 * sizeof(int);
+ for (int m = 0; m < nstyles; m++)
+ if (styles[m]) bytes += styles[m]->memory_usage();
+ return bytes;
+}
diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h
new file mode 100644
index 000000000..aff04e09f
--- /dev/null
+++ b/src/improper_hybrid.h
@@ -0,0 +1,84 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://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.
+------------------------------------------------------------------------- */
+
+#ifdef IMPROPER_CLASS
+
+ImproperStyle(hybrid,ImproperHybrid)
+
+#else
+
+#ifndef LMP_IMPROPER_HYBRID_H
+#define LMP_IMPROPER_HYBRID_H
+
+#include "stdio.h"
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperHybrid : public Improper {
+ public:
+ int nstyles; // # of different improper styles
+ Improper **styles; // class list for each Improper style
+ char **keywords; // keyword for each improper style
+
+ ImproperHybrid(class LAMMPS *);
+ ~ImproperHybrid();
+ void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ double memory_usage();
+
+ private:
+ int *map; // which style each improper type points to
+
+ int *nimproperlist; // # of impropers in sub-style improperlists
+ int *maximproper; // max # of impropers sub-style lists can store
+ int ***improperlist; // improperlist for each sub-style
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Improper style hybrid cannot use same improper style twice
+
+Self-explanatory.
+
+E: Improper style hybrid cannot have hybrid as an argument
+
+Self-explanatory.
+
+E: Improper style hybrid cannot have none as an argument
+
+Self-explanatory.
+
+E: Improper coeff for hybrid has invalid style
+
+Improper style hybrid uses another improper style as one of its
+coefficients. The improper style used in the improper_coeff command
+or read from a restart file is not recognized.
+
+*/