git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@76 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/region.html

@@ -17,7 +17,7 @@
 </PRE>
 <UL><LI>ID = user-assigned name for the region 
 
-<LI>style = <I>block</I> or <I>sphere</I> or <I>cylinder</I> or <I>union</I> or <I>intersect</I> 
+<LI>style = <I>block</I> or <I>sphere</I> or <I>cylinder</I> or <I>prism</I> or <I>union</I> or <I>intersect</I> 
 
 <PRE>  <I>block</I> args = xlo xhi ylo yhi zlo zhi
       xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all
@@ -30,6 +30,12 @@
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     radius = cylinder radius (distance units)
     lo,hi = bounds of cylinder in dim (distance units)
+  <I>prism</I> args = xlo xhi ylo yhi zlo zhi yxtilt zxtilt zytilt
+      xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism in all
+        dimensions (distance units)
+      yxtilt = distance to shift upper y in x direction (distance units)
+      zxtilt = distance to shift upper z in x direction (distance units)
+      zytilt = distance to shift upper z in y direction (distance units)
   <I>union</I> args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
     reg-ID1,reg-ID2, ... = IDs of regions to join together
@@ -55,6 +61,7 @@
 <PRE>region 1 block -3.0 5.0 INF 10.0 INF INF
 region 2 sphere 0.0 0.0 0.0 5 side out
 region void cylinder y 2 3 5 -5.0 INF units box
+region 1 prism 0 10 0 10 0 10 2 0 0
 region outside union 4 side1 side2 side3 side4 
 </PRE>
 <P><B>Description:</B>
@@ -65,10 +72,10 @@ atoms via the <A HREF = "create_atoms.html">create_atoms</A> command.  Or the at
 in the region can be identified as a group via the <A HREF = "group.html">group</A>
 command, or deleted via the <A HREF = "delete_atoms.html">delete_atoms</A> command.
 </P>
-<P>The lo/hi values for <I>block</I> or <I>cylinder</I> styles can be specified
+<P>The lo/hi values for <I>block</I> or <I>cylinder</I> or <I>prism</I> styles can be
-as INF which means they extend all the way to the global simulation
+specified as INF which means they extend all the way to the global
-box boundary.  If a region is defined before the simulation box has
+simulation box boundary.  If a region is defined before the simulation
-been created (via <A HREF = "create_box.html">create_box</A> or
+box has been created (via <A HREF = "create_box.html">create_box</A> or
 <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
 commands), then an INF parameter cannot be used.
 </P>
@@ -79,6 +86,19 @@ third example above specifes a cylinder with its axis in the
 y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and
 extending in the y-direction from -5.0 to the upper box boundary.
 </P>
+<P>For style <I>prism</I>, a tilted block is defined.  The bounds of the
+untilted axis-aligned block are specified in the same way as for the
+<I>block</I> style.  A tilt factor for each dimension with respect to
+another dimension is also specified.  If the lower xy face of the
+prism is initially a rectangle (untilted), then the yxtilt factor
+specifies how far the upper y edge of that face is shifted in the x
+direction (skewing that face, keeping the xy face a parallelogram).  A
+plus or minus value can be chosen; 0.0 would be no tilt.  Similarly,
+zxtilt and zytilt describe how far the upper xy face of the prism is
+translated in the x and y directions to further tilt the prism.  The
+final prism shape remains a parallelipiped, with opposing pairs of the
+6 faces remaining parallel to each other.
+</P>
 <P>The <I>union</I> style creates a region consisting of the volume of all the
 listed regions combined.  The <I>intesect</I> style creates a region
 consisting of the volume that is common to all the listed regions.
@@ -96,11 +116,15 @@ both of the spheres.
 to define the region.  A <I>box</I> value selects standard distance units
 as defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for units
 = real or metal.  A <I>lattice</I> value means the distance units are in
-cubic lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must first
+lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have been
-be used to define a lattice.
+previously used to define the lattice spacing.
 </P>
 <P><B>Restrictions:</B> none
 </P>
+<P>A prism cannot be of 0.0 thickness in any dimension; use a small z
+thickness for 2d simulations.  For 2d simulations, the zxtilt and
+zytilt parameters must be 0.0.
+</P>
 <P><B>Related commands:</B>
 </P>
 <P><A HREF = "lattice.html">lattice</A>, <A HREF = "create_atoms.html">create_atoms</A>,

doc/region.txt

@@ -13,7 +13,7 @@ region command :h3
 region ID style args keyword value ... :pre
 
 ID = user-assigned name for the region :ulb,l
-style = {block} or {sphere} or {cylinder} or {union} or {intersect} :l
+style = {block} or {sphere} or {cylinder} or {prism} or {union} or {intersect} :l
   {block} args = xlo xhi ylo yhi zlo zhi
       xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all
         dimensions (distance units)
@@ -25,6 +25,12 @@ style = {block} or {sphere} or {cylinder} or {union} or {intersect} :l
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     radius = cylinder radius (distance units)
     lo,hi = bounds of cylinder in dim (distance units)
+  {prism} args = xlo xhi ylo yhi zlo zhi yxtilt zxtilt zytilt
+      xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism in all
+        dimensions (distance units)
+      yxtilt = distance to shift upper y in x direction (distance units)
+      zxtilt = distance to shift upper z in x direction (distance units)
+      zytilt = distance to shift upper z in y direction (distance units)
   {union} args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
     reg-ID1,reg-ID2, ... = IDs of regions to join together
@@ -46,6 +52,7 @@ keyword = {side} or {units} :l
 region 1 block -3.0 5.0 INF 10.0 INF INF
 region 2 sphere 0.0 0.0 0.0 5 side out
 region void cylinder y 2 3 5 -5.0 INF units box
+region 1 prism 0 10 0 10 0 10 2 0 0
 region outside union 4 side1 side2 side3 side4 :pre
 
 [Description:]
@@ -56,10 +63,10 @@ atoms via the "create_atoms"_create_atoms.html command.  Or the atoms
 in the region can be identified as a group via the "group"_group.html
 command, or deleted via the "delete_atoms"_delete_atoms.html command.
 
-The lo/hi values for {block} or {cylinder} styles can be specified
+The lo/hi values for {block} or {cylinder} or {prism} styles can be
-as INF which means they extend all the way to the global simulation
+specified as INF which means they extend all the way to the global
-box boundary.  If a region is defined before the simulation box has
+simulation box boundary.  If a region is defined before the simulation
-been created (via "create_box"_create_box.html or
+box has been created (via "create_box"_create_box.html or
 "read_data"_read_data.html or "read_restart"_read_restart.html
 commands), then an INF parameter cannot be used.
 
@@ -70,6 +77,19 @@ third example above specifes a cylinder with its axis in the
 y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and
 extending in the y-direction from -5.0 to the upper box boundary.
 
+For style {prism}, a tilted block is defined.  The bounds of the
+untilted axis-aligned block are specified in the same way as for the
+{block} style.  A tilt factor for each dimension with respect to
+another dimension is also specified.  If the lower xy face of the
+prism is initially a rectangle (untilted), then the yxtilt factor
+specifies how far the upper y edge of that face is shifted in the x
+direction (skewing that face, keeping the xy face a parallelogram).  A
+plus or minus value can be chosen; 0.0 would be no tilt.  Similarly,
+zxtilt and zytilt describe how far the upper xy face of the prism is
+translated in the x and y directions to further tilt the prism.  The
+final prism shape remains a parallelipiped, with opposing pairs of the
+6 faces remaining parallel to each other.
+
 The {union} style creates a region consisting of the volume of all the
 listed regions combined.  The {intesect} style creates a region
 consisting of the volume that is common to all the listed regions.
@@ -87,11 +107,15 @@ The {units} keyword determines the meaning of the distance units used
 to define the region.  A {box} value selects standard distance units
 as defined by the "units"_units.html command, e.g. Angstroms for units
 = real or metal.  A {lattice} value means the distance units are in
-cubic lattice spacings.  The "lattice"_lattice.html command must first
+lattice spacings.  The "lattice"_lattice.html command must have been
-be used to define a lattice.
+previously used to define the lattice spacing.
 
 [Restrictions:] none
 
+A prism cannot be of 0.0 thickness in any dimension; use a small z
+thickness for 2d simulations.  For 2d simulations, the zxtilt and
+zytilt parameters must be 0.0.
+
 [Related commands:]
 
 "lattice"_lattice.html, "create_atoms"_create_atoms.html,

potentials/si.sw

@@ -1,8 +1,10 @@
 # Stillinger-Weber parameters for various elements and mixtures
-# multiple elements can be added to this file, LAMMPS reads the ones it needs
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
 
-# format of a line:
+# format of an entry (one or more lines):
 # element 1, element 2, element 3
 # epsilon, sigma, littlea, lambda, gamma, costheta, biga, bigb, powerp, powerq
 
-Si Si Si 2.1683  2.0951  1.80 21.0 1.20 -0.333333333333 7.049556277 0.6022245584 4.0 0.0 
+Si Si Si 2.1683  2.0951  1.80 21.0 1.20 -0.333333333333
+         7.049556277 0.6022245584 4.0 0.0 
+

src/MAKE/Makefile.tbird

@@ -5,7 +5,7 @@ SHELL = /bin/sh
 
 # System-specific settings
 
-FFTW =		/apps/libraries/fftw/nwcc
+FFTW =		/apps/libraries/fftw
 
 CC =		mpicxx
 CCFLAGS =	-O -DFFT_FFTW -I${FFTW}/include

src/fix_wall_reflect.h

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #ifndef FIX_WALL_REFLECT_H
-#define FIX_WALL_REFELCT_H
+#define FIX_WALL_REFLECT_H
 
 #include "fix.h"
 

src/lammps.cpp

@@ -50,7 +50,7 @@ FILE *LAMMPS::logfile = NULL;
 void LAMMPS::open(int narg, char **arg, MPI_Comm communicator)
 {
   sys = new System();
-  sys->open(narg,arg,MPI_COMM_WORLD);
+  sys->open(narg,arg,communicator);
   sys->create();
 }
 

src/region.cpp

@@ -41,6 +41,7 @@ Region::Region(int narg, char **arg)
   if (strcmp(style,"block") == 0) options(narg-8,&arg[8]);
   else if (strcmp(style,"sphere") == 0) options(narg-6,&arg[6]);
   else if (strcmp(arg[1],"cylinder") == 0) options(narg-8,&arg[8]);
+  else if (strcmp(style,"prism") == 0) options(narg-11,&arg[11]);
   else if (strcmp(arg[1],"union") == 0) {
     if (narg < 5) error->all("Illegal region command");
     n = atoi(arg[2]);

src/region_prism.cpp

@@ -0,0 +1,128 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 "stdlib.h"
+#include "string.h"
+#include "region_prism.h"
+#include "domain.h"
+#include "force.h"
+#include "error.h"
+
+#define MIN(A,B) ((A) < (B)) ? (A) : (B)
+#define MAX(A,B) ((A) > (B)) ? (A) : (B)
+
+/* ---------------------------------------------------------------------- */
+
+RegPrism::RegPrism(int narg, char **arg) : Region(narg, arg)
+{
+  if (strcmp(arg[2],"INF") == 0) {
+    if (domain->box_exist == 0) 
+      error->all("Cannot use region INF when box does not exist");
+    xlo = domain->boxxlo;
+  } else xlo = xscale*atof(arg[2]);
+
+  if (strcmp(arg[3],"INF") == 0) {
+    if (domain->box_exist == 0) 
+      error->all("Cannot use region INF when box does not exist");
+    xhi = domain->boxxhi;
+  } else xhi = xscale*atof(arg[3]);
+
+  if (strcmp(arg[4],"INF") == 0) {
+    if (domain->box_exist == 0) 
+      error->all("Cannot use region INF when box does not exist");
+    ylo = domain->boxylo;
+  } else ylo = yscale*atof(arg[4]);
+
+  if (strcmp(arg[5],"INF") == 0) {
+    if (domain->box_exist == 0) 
+      error->all("Cannot use region INF when box does not exist");
+    yhi = domain->boxyhi;
+  } else yhi = yscale*atof(arg[5]);
+
+  if (strcmp(arg[6],"INF") == 0) {
+    if (domain->box_exist == 0) 
+      error->all("Cannot use region INF when box does not exist");
+    zlo = domain->boxzlo;
+  } else zlo = zscale*atof(arg[6]);
+
+  if (strcmp(arg[7],"INF") == 0) {
+    if (domain->box_exist == 0) 
+      error->all("Cannot use region INF when box does not exist");
+    zhi = domain->boxzhi;
+  } else zhi = zscale*atof(arg[7]);
+
+  yxshift = xscale*atof(arg[8]);
+  zxshift = xscale*atof(arg[9]);
+  zyshift = yscale*atof(arg[10]);
+
+  // error check
+  // prism cannot be 0 thickness in any dim, else inverse blows up
+
+  if (xlo >= xhi || ylo >= yhi || zlo >= zhi)
+    error->all("Illegal region prism command");
+
+  // extent of prism
+  
+  extent_xlo = MIN(xlo,xlo+yxshift);
+  extent_xlo = MIN(extent_xlo,extent_xlo+zxshift);
+  extent_xhi = MAX(xhi,xhi+yxshift);
+  extent_xhi = MAX(extent_xhi,extent_xhi+zxshift);
+  extent_ylo = MIN(ylo,ylo+zyshift);
+  extent_yhi = MAX(yhi,yhi+zyshift);
+  extent_zlo = zlo;
+  extent_zhi = zhi;
+
+  // h = transformation matrix from tilt coords (0-1) to box coords (xyz)
+  // columns of h are edge vectors of tilted box
+  // hinv = transformation matrix from box coords to tilt coords
+  // both h and hinv are upper triangular
+  //   since 1st edge of prism is along x-axis
+  //   and bottom face of prism is in xy plane
+
+  h[0][0] = xhi - xlo;
+  h[0][1] = yxshift;
+  h[1][1] = yhi - ylo;
+  h[0][2] = zxshift;
+  h[1][2] = zyshift;
+  h[2][2] = zhi - zlo;
+
+  hinv[0][0] = 1.0/h[0][0];
+  hinv[0][1] = -h[0][1] / (h[0][0]*h[1][1]);
+  hinv[1][1] = 1.0/h[1][1];
+  hinv[0][2] = (h[0][1]*h[1][2] - h[0][2]*h[1][1]) / (h[0][0]*h[1][1]*h[2][2]);
+  hinv[1][2] = -h[1][2] / (h[1][1]*h[2][2]);
+  hinv[2][2] = 1.0/h[2][2];
+}
+
+/* ----------------------------------------------------------------------
+   check xyz against prism
+   abc = Hinv * (xyz - xyzlo)
+   abc = tilt coords (0-1)
+   Hinv = transformation matrix from box coords to tilt coords
+   xyz = box coords
+   xyzlo = lower-left corner of prism
+------------------------------------------------------------------------- */
+
+int RegPrism::match(double x, double y, double z)
+{
+  double a = hinv[0][0]*(x-xlo) + hinv[0][1]*(y-ylo) + hinv[0][2]*(z-zlo);
+  double b = hinv[1][1]*(y-ylo) + hinv[1][2]*(z-zlo);
+  double c = hinv[2][2]*(z-zlo);
+
+  int inside;
+  if (a >= 0.0 && a <= 1.0 && b >= 0.0 && b <= 1.0 && c >= 0.0 && c <= 1.0)
+    inside = 1;
+  else inside = 0;
+
+  return !(inside ^ interior);         // 1 if same, 0 if different
+}

src/region_prism.h

@@ -0,0 +1,33 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef REGION_PRISM_H
+#define REGION_PRISM_H
+
+#include "region.h"
+
+class RegPrism : public Region {
+  friend class FixInsert;
+
+ public:
+  RegPrism(int, char **);
+  ~RegPrism() {}
+  int match(double, double, double);
+
+ private:
+  double xlo,xhi,ylo,yhi,zlo,zhi;
+  double yxshift,zxshift,zyshift;
+  double h[3][3],hinv[3][3];
+};
+
+#endif

src/style.h

@@ -247,6 +247,7 @@ PairStyle(yukawa,PairYukawa)
 #include "region_block.h"
 #include "region_cylinder.h"
 #include "region_intersect.h"
+#include "region_prism.h"
 #include "region_sphere.h"
 #include "region_union.h"
 #endif
@@ -255,6 +256,7 @@ PairStyle(yukawa,PairYukawa)
 RegionStyle(block,RegBlock)
 RegionStyle(cylinder,RegCylinder)
 RegionStyle(intersect,RegIntersect)
+RegionStyle(prism,RegPrism)
 RegionStyle(sphere,RegSphere)
 RegionStyle(union,RegUnion)
 #endif

src/style_class2.h

@@ -0,0 +1,56 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 AngleInclude
+#include "angle_class2.h"
+#endif
+
+#ifdef AngleClass
+AngleStyle(class2,AngleClass2)
+#endif
+
+#ifdef BondInclude
+#include "bond_class2.h"
+#endif
+
+#ifdef BondClass
+BondStyle(class2,BondClass2)
+#endif
+
+#ifdef DihedralInclude
+#include "dihedral_class2.h"
+#endif
+
+#ifdef DihedralClass
+DihedralStyle(class2,DihedralClass2)
+#endif
+
+#ifdef ImproperInclude
+#include "improper_class2.h"
+#endif
+
+#ifdef ImproperClass
+ImproperStyle(class2,ImproperClass2)
+#endif
+
+#ifdef PairInclude
+#include "pair_lj_class2.h"
+#include "pair_lj_class2_coul_cut.h"
+#include "pair_lj_class2_coul_long.h"
+#endif
+
+#ifdef PairClass
+PairStyle(lj/class2,PairLJClass2)
+PairStyle(lj/class2/coul/cut,PairLJClass2CoulCut)
+PairStyle(lj/class2/coul/long,PairLJClass2CoulLong)
+#endif

src/style_dpd.h

@@ -0,0 +1,28 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 AtomInclude
+#include "atom_dpd.h"
+#endif
+
+#ifdef AtomClass
+AtomStyle(dpd,AtomDPD)
+#endif
+
+#ifdef PairInclude
+#include "pair_dpd.h"
+#endif
+
+#ifdef PairClass
+PairStyle(dpd,PairDPD)
+#endif

src/style_granular.h

@@ -0,0 +1,50 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 AtomInclude
+#include "atom_granular.h"
+#endif
+
+#ifdef AtomClass
+AtomStyle(granular,AtomGranular)
+# endif
+
+#ifdef FixInclude
+#include "fix_freeze.h"
+#include "fix_gran_diag.h"
+#include "fix_insert.h"
+#include "fix_nve_gran.h"
+#include "fix_shear_history.h"
+#include "fix_wall_gran.h"
+#endif
+
+#ifdef FixClass
+FixStyle(freeze,FixFreeze)
+FixStyle(gran/diag,FixGranDiag)
+FixStyle(insert,FixInsert)
+FixStyle(nve/gran,FixNVEGran)
+FixStyle(SHEAR_HISTORY,FixShearHistory)
+FixStyle(wall/gran,FixWallGran)
+#endif
+
+#ifdef PairInclude
+#include "pair_gran_hertzian.h"
+#include "pair_gran_history.h"
+#include "pair_gran_no_history.h"
+#endif
+
+#ifdef PairClass
+PairStyle(gran/hertzian,PairGranHertzian)
+PairStyle(gran/history,PairGranHistory)
+PairStyle(gran/no_history,PairGranNoHistory)
+#endif

src/style_kspace.h

@@ -0,0 +1,38 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 KSpaceInclude
+#include "ewald.h"
+#include "pppm.h"
+#include "pppm_tip4p.h"
+#endif
+
+#ifdef KSpaceClass
+KSpaceStyle(ewald,Ewald)
+KSpaceStyle(pppm,PPPM)
+KSpaceStyle(pppm/tip4p,PPPMTIP4P)
+#endif
+
+#ifdef PairInclude
+#include "pair_buck_coul_long.h"
+#include "pair_lj_cut_coul_long.h"
+#include "pair_lj_cut_coul_long_tip4p.h"
+#include "pair_lj_charmm_coul_long.h"
+#endif
+
+#ifdef PairClass
+PairStyle(buck/coul/long,PairBuckCoulLong)
+PairStyle(lj/cut/coul/long,PairLJCutCoulLong)
+PairStyle(lj/cut/coul/long/tip4p,PairLJCutCoulLongTIP4P)
+PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong)
+#endif

src/style_manybody.h

@@ -0,0 +1,24 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 PairInclude
+#include "pair_eam.h"
+#include "pair_eam_alloy.h"
+#include "pair_eam_fs.h"
+#endif
+
+#ifdef PairClass
+PairStyle(eam,PairEAM)
+PairStyle(eam/alloy,PairEAMAlloy)
+PairStyle(eam/fs,PairEAMFS)
+#endif

src/style_molecule.h

@@ -0,0 +1,116 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 AngleInclude
+#include "angle_charmm.h"
+#include "angle_cosine.h"
+#include "angle_cosine_squared.h"
+#include "angle_harmonic.h"
+#include "angle_hybrid.h"
+#endif
+
+#ifdef AngleClass
+AngleStyle(charmm,AngleCharmm)
+AngleStyle(cosine,AngleCosine)
+AngleStyle(cosine/squared,AngleCosineSquared)
+AngleStyle(harmonic,AngleHarmonic)
+AngleStyle(hybrid,AngleHybrid)
+#endif
+
+#ifdef AtomInclude
+#include "atom_angle.h"
+#include "atom_bond.h"
+#include "atom_full.h"
+#include "atom_molecular.h"
+#endif
+
+#ifdef AtomClass
+AtomStyle(angle,AtomAngle)
+AtomStyle(bond,AtomBond)
+AtomStyle(full,AtomFull)
+AtomStyle(molecular,AtomMolecular)
+#endif
+
+#ifdef BondInclude
+#include "bond_fene.h"
+#include "bond_fene_expand.h"
+#include "bond_harmonic.h"
+#include "bond_hybrid.h"
+#include "bond_morse.h"
+#include "bond_nonlinear.h"
+#include "bond_quartic.h"
+#endif
+
+#ifdef BondClass
+BondStyle(fene,BondFENE)
+BondStyle(fene/expand,BondFENEExpand)
+BondStyle(harmonic,BondHarmonic)
+BondStyle(hybrid,BondHybrid)
+BondStyle(morse,BondMorse)
+BondStyle(nonlinear,BondNonlinear)
+BondStyle(quartic,BondQuartic)
+#endif
+
+#ifdef DihedralInclude
+#include "dihedral_charmm.h"
+#include "dihedral_harmonic.h"
+#include "dihedral_helix.h"
+#include "dihedral_hybrid.h"
+#include "dihedral_multi_harmonic.h"
+#include "dihedral_opls.h"
+#endif
+
+#ifdef DihedralClass
+DihedralStyle(charmm,DihedralCharmm)
+DihedralStyle(harmonic,DihedralHarmonic)
+DihedralStyle(helix,DihedralHelix)
+DihedralStyle(hybrid,DihedralHybrid)
+DihedralStyle(multi/harmonic,DihedralMultiHarmonic)
+DihedralStyle(opls,DihedralOPLS)
+#endif
+
+#ifdef DumpInclude
+#include "dump_bond.h"
+#endif
+
+#ifdef DumpClass
+DumpStyle(bond,DumpBond)
+#endif
+
+#ifdef FixInclude
+#endif
+
+#ifdef FixClass
+#endif
+
+#ifdef ImproperInclude
+#include "improper_cvff.h"
+#include "improper_harmonic.h"
+#include "improper_hybrid.h"
+#endif
+
+#ifdef ImproperClass
+ImproperStyle(cvff,ImproperCvff)
+ImproperStyle(harmonic,ImproperHarmonic)
+ImproperStyle(hybrid,ImproperHybrid)
+#endif
+
+#ifdef PairInclude
+#include "pair_lj_charmm_coul_charmm.h"
+#include "pair_lj_charmm_coul_charmm_implicit.h"
+#endif
+
+#ifdef PairClass
+PairStyle(lj/charmm/coul/charmm,PairLJCharmmCoulCharmm)
+PairStyle(lj/charmm/coul/charmm/implicit,PairLJCharmmCoulCharmmImplicit)
+#endif