From 61c17b4b29c6f87a5082e4d670c2dc50156e2f94 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 5 Oct 2007 19:00:38 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@977 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/style_asphere.h | 48 ++++++++++++++++ src/style_class2.h | 56 +++++++++++++++++++ src/style_colloid.h | 20 +++++++ src/style_dipole.h | 44 +++++++++++++++ src/style_dpd.h | 28 ++++++++++ src/style_granular.h | 50 +++++++++++++++++ src/style_kspace.h | 40 ++++++++++++++ src/style_manybody.h | 30 ++++++++++ src/style_molecule.h | 116 +++++++++++++++++++++++++++++++++++++++ src/style_opt.h | 30 ++++++++++ src/style_user_ackland.h | 20 +++++++ src/style_user_ewaldn.h | 30 ++++++++++ src/style_xtc.h | 20 +++++++ 13 files changed, 532 insertions(+) diff --git a/src/style_asphere.h b/src/style_asphere.h index e69de29bb2..f67f9033ee 100644 --- a/src/style_asphere.h +++ b/src/style_asphere.h @@ -0,0 +1,48 @@ +/* ---------------------------------------------------------------------- + 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 AtomInclude +#include "atom_vec_ellipsoid.h" +#endif + +#ifdef AtomClass +AtomStyle(ellipsoid,AtomVecEllipsoid) +# endif + +#ifdef ComputeInclude +#include "compute_temp_asphere.h" +#endif + +#ifdef ComputeClass +ComputeStyle(temp/asphere,ComputeTempAsphere) +#endif + +#ifdef FixInclude +#include "fix_nve_asphere.h" +#include "fix_nvt_asphere.h" +#include "fix_npt_asphere.h" +#endif + +#ifdef FixClass +FixStyle(nve/asphere,FixNVEASphere) +FixStyle(nvt/asphere,FixNVTASphere) +FixStyle(npt/asphere,FixNPTASphere) +#endif + +#ifdef PairInclude +#include "pair_gayberne.h" +#endif + +#ifdef PairClass +PairStyle(gayberne,PairGayBerne) +#endif diff --git a/src/style_class2.h b/src/style_class2.h index e69de29bb2..3ba9b32df4 100644 --- a/src/style_class2.h +++ b/src/style_class2.h @@ -0,0 +1,56 @@ +/* ---------------------------------------------------------------------- + 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 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 diff --git a/src/style_colloid.h b/src/style_colloid.h index e69de29bb2..393605e64e 100644 --- a/src/style_colloid.h +++ b/src/style_colloid.h @@ -0,0 +1,20 @@ +/* ---------------------------------------------------------------------- + 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 PairInclude +#include "pair_colloid.h" +#endif + +#ifdef PairClass +PairStyle(colloid,PairColloid) +#endif diff --git a/src/style_dipole.h b/src/style_dipole.h index e69de29bb2..7f989773f4 100644 --- a/src/style_dipole.h +++ b/src/style_dipole.h @@ -0,0 +1,44 @@ +/* ---------------------------------------------------------------------- + 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_vec_dipole.h" +#endif + +#ifdef AtomClass +AtomStyle(dipole,AtomVecDipole) +#endif + +#ifdef ComputeInclude +#include "compute_temp_dipole.h" +#endif + +#ifdef ComputeClass +ComputeStyle(temp/dipole,ComputeTempDipole) +#endif + +#ifdef FixInclude +#include "fix_nve_dipole.h" +#endif + +#ifdef FixClass +FixStyle(nve/dipole,FixNVEDipole) +#endif + +#ifdef PairInclude +#include "pair_dipole_cut.h" +#endif + +#ifdef PairClass +PairStyle(dipole/cut,PairDipoleCut) +#endif diff --git a/src/style_dpd.h b/src/style_dpd.h index e69de29bb2..8ce617c0c2 100644 --- a/src/style_dpd.h +++ b/src/style_dpd.h @@ -0,0 +1,28 @@ +/* ---------------------------------------------------------------------- + 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 AtomInclude +#include "atom_vec_dpd.h" +#endif + +#ifdef AtomClass +AtomStyle(dpd,AtomVecDPD) +#endif + +#ifdef PairInclude +#include "pair_dpd.h" +#endif + +#ifdef PairClass +PairStyle(dpd,PairDPD) +#endif diff --git a/src/style_granular.h b/src/style_granular.h index e69de29bb2..7b0f4b6a71 100644 --- a/src/style_granular.h +++ b/src/style_granular.h @@ -0,0 +1,50 @@ +/* ---------------------------------------------------------------------- + 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 AtomInclude +#include "atom_vec_granular.h" +#endif + +#ifdef AtomClass +AtomStyle(granular,AtomVecGranular) +# endif + +#ifdef FixInclude +#include "fix_freeze.h" +#include "fix_gran_diag.h" +#include "fix_nve_gran.h" +#include "fix_pour.h" +#include "fix_shear_history.h" +#include "fix_wall_gran.h" +#endif + +#ifdef FixClass +FixStyle(freeze,FixFreeze) +FixStyle(gran/diag,FixGranDiag) +FixStyle(nve/gran,FixNVEGran) +FixStyle(pour,FixPour) +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 diff --git a/src/style_kspace.h b/src/style_kspace.h index e69de29bb2..8c7244afb9 100644 --- a/src/style_kspace.h +++ b/src/style_kspace.h @@ -0,0 +1,40 @@ +/* ---------------------------------------------------------------------- + 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 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_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(coul/long,PairCoulLong) +PairStyle(lj/cut/coul/long,PairLJCutCoulLong) +PairStyle(lj/cut/coul/long/tip4p,PairLJCutCoulLongTIP4P) +PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong) +#endif diff --git a/src/style_manybody.h b/src/style_manybody.h index e69de29bb2..c564993e3e 100644 --- a/src/style_manybody.h +++ b/src/style_manybody.h @@ -0,0 +1,30 @@ +/* ---------------------------------------------------------------------- + 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 PairInclude +#include "pair_airebo.h" +#include "pair_eam.h" +#include "pair_eam_alloy.h" +#include "pair_eam_fs.h" +#include "pair_sw.h" +#include "pair_tersoff.h" +#endif + +#ifdef PairClass +PairStyle(airebo,PairAIREBO) +PairStyle(eam,PairEAM) +PairStyle(eam/alloy,PairEAMAlloy) +PairStyle(eam/fs,PairEAMFS) +PairStyle(sw,PairSW) +PairStyle(tersoff,PairTersoff) +#endif diff --git a/src/style_molecule.h b/src/style_molecule.h index e69de29bb2..6e424035a9 100644 --- a/src/style_molecule.h +++ b/src/style_molecule.h @@ -0,0 +1,116 @@ +/* ---------------------------------------------------------------------- + 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 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_vec_angle.h" +#include "atom_vec_bond.h" +#include "atom_vec_full.h" +#include "atom_vec_molecular.h" +#endif + +#ifdef AtomClass +AtomStyle(angle,AtomVecAngle) +AtomStyle(bond,AtomVecBond) +AtomStyle(full,AtomVecFull) +AtomStyle(molecular,AtomVecMolecular) +#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 diff --git a/src/style_opt.h b/src/style_opt.h index e69de29bb2..061816e136 100644 --- a/src/style_opt.h +++ b/src/style_opt.h @@ -0,0 +1,30 @@ +/* ---------------------------------------------------------------------- + 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 PairInclude +#include "pair_eam_opt.h" +#include "pair_eam_alloy_opt.h" +#include "pair_eam_fs_opt.h" +#include "pair_lj_charmm_coul_long_opt.h" +#include "pair_lj_cut_opt.h" +#include "pair_morse_opt.h" +#endif + +#ifdef PairClass +PairStyle(eam/opt,PairEAMOpt) +PairStyle(eam/alloy/opt,PairEAMAlloyOpt) +PairStyle(eam/fs/opt,PairEAMFSOpt) +PairStyle(lj/cut/opt,PairLJCutOpt) +PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt) +PairStyle(morse/opt,PairMorseOpt) +#endif diff --git a/src/style_user_ackland.h b/src/style_user_ackland.h index e69de29bb2..6e7483a9f7 100644 --- a/src/style_user_ackland.h +++ b/src/style_user_ackland.h @@ -0,0 +1,20 @@ +/* ---------------------------------------------------------------------- + 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 ComputeInclude +#include "compute_ackland_atom.h" +#endif + +#ifdef ComputeClass +ComputeStyle(ackland/atom,ComputeAcklandAtom) +#endif diff --git a/src/style_user_ewaldn.h b/src/style_user_ewaldn.h index e69de29bb2..3eafa50744 100644 --- a/src/style_user_ewaldn.h +++ b/src/style_user_ewaldn.h @@ -0,0 +1,30 @@ +/* ---------------------------------------------------------------------- + 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 KSpaceInclude +#include "ewald_n.h" +#endif + +#ifdef KSpaceClass +KSpaceStyle(ewald/n,EwaldN) +#endif + +#ifdef PairInclude +#include "pair_buck_coul.h" +#include "pair_lj_coul.h" +#endif + +#ifdef PairClass +PairStyle(buck/coul,PairBuckCoul) +PairStyle(lj/coul,PairLJCoul) +#endif diff --git a/src/style_xtc.h b/src/style_xtc.h index e69de29bb2..7110dda312 100644 --- a/src/style_xtc.h +++ b/src/style_xtc.h @@ -0,0 +1,20 @@ +/* ---------------------------------------------------------------------- + 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 DumpInclude +#include "dump_xtc.h" +#endif + +#ifdef DumpClass +DumpStyle(xtc,DumpXTC) +#endif