diff --git a/CMakeLists.txt b/cmake/CMakeLists.txt similarity index 71% rename from CMakeLists.txt rename to cmake/CMakeLists.txt index 9bcf3118ae..4dd54ddf90 100644 --- a/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -29,8 +29,8 @@ if(ENABLE_MPI) include_directories(${MPI_C_INCLUDE_PATH}) set(MPI_SOURCES) else() - file(GLOB MPI_SOURCES src/STUBS/mpi.c) - include_directories(src/STUBS) + file(GLOB MPI_SOURCES ${CMAKE_SOURCE_DIR}/../src/STUBS/mpi.c) + include_directories(${CMAKE_SOURCE_DIR}/../src/STUBS) set(MPI_CXX_LIBRARIES) endif() @@ -38,6 +38,19 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) +set(PACKAGES ASPHERE) +foreach(PKG ${PACKAGES}) + option(ENABLE_${PKG} "Build ${PKG} Package" OFF) +endforeach() + +find_package(JPEG) +if(JPEG_FOUND) + add_definitions(-DLAMMPS_JPEG) + include_directories(${JPEG_INCLUDE_DIR}) +else() + set(JPEG_LIBRARIES) +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -66,16 +79,24 @@ endforeach(FUNC) #Do NOT go into src to not conflict with old Makefile build system #add_subdirectory(src) -file(GLOB LIB_SOURCES src/*.cpp) -file(GLOB LMP_SOURCES src/main.cpp) +file(GLOB LIB_SOURCES ${CMAKE_SOURCE_DIR}/../src/*.cpp) +file(GLOB LMP_SOURCES ${CMAKE_SOURCE_DIR}/../src/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) -add_custom_target(style COMMAND ${BASH} Make.sh style WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/src) +foreach(PKG ${PACKAGES}) + if(ENABLE_${PKG}) + file(GLOB ${PKG}_SOURCES ${CMAKE_SOURCE_DIR}/../src/${PKG}/*.cpp) + list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) + include_directories(${CMAKE_SOURCE_DIR}/../src/${PKG}) + endif() +endforeach() +include_directories(${CMAKE_SOURCE_DIR}/../src) +include_directories(${CMAKE_SOURCE_DIR}/Headers) +configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR}/cmake/package.h) +include_directories(${CMAKE_BINARY_DIR}/cmake) + add_library(lammps ${LIB_SOURCES} ${MPI_SOURCES}) -add_dependencies(lammps style) -# better but slower -#add_custom_command(TARGET lammps PRE_BUILD COMMAND ${BASH} Make.sh style WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/src) -target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${MATH_LIBRARIES}) +target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${JPEG_LIBRARIES} ${MATH_LIBRARIES}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) diff --git a/cmake/Headers/package.h.cmakein b/cmake/Headers/package.h.cmakein new file mode 100644 index 0000000000..f582f6f7d5 --- /dev/null +++ b/cmake/Headers/package.h.cmakein @@ -0,0 +1 @@ +#cmakedefine ENABLE_ASPHERE diff --git a/cmake/Headers/style_angle.h b/cmake/Headers/style_angle.h new file mode 100644 index 0000000000..8b395b557f --- /dev/null +++ b/cmake/Headers/style_angle.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "angle_hybrid.h" +#include "angle_zero.h" diff --git a/cmake/Headers/style_atom.h b/cmake/Headers/style_atom.h new file mode 100644 index 0000000000..ec4e5d7d20 --- /dev/null +++ b/cmake/Headers/style_atom.h @@ -0,0 +1,9 @@ +#include "package.h" +#include "atom_vec_atomic.h" +#include "atom_vec_body.h" +#include "atom_vec_charge.h" +#include "atom_vec_ellipsoid.h" +#include "atom_vec_hybrid.h" +#include "atom_vec_line.h" +#include "atom_vec_sphere.h" +#include "atom_vec_tri.h" diff --git a/cmake/Headers/style_body.h b/cmake/Headers/style_body.h new file mode 100644 index 0000000000..b2b5c1f82e --- /dev/null +++ b/cmake/Headers/style_body.h @@ -0,0 +1 @@ +#include "package.h" diff --git a/cmake/Headers/style_bond.h b/cmake/Headers/style_bond.h new file mode 100644 index 0000000000..d18a31ca91 --- /dev/null +++ b/cmake/Headers/style_bond.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "bond_hybrid.h" +#include "bond_zero.h" diff --git a/cmake/Headers/style_command.h b/cmake/Headers/style_command.h new file mode 100644 index 0000000000..08f90396f7 --- /dev/null +++ b/cmake/Headers/style_command.h @@ -0,0 +1,23 @@ +#include "balance.h" +#include "change_box.h" +#include "create_atoms.h" +#include "create_bonds.h" +#include "create_box.h" +#include "delete_atoms.h" +#include "delete_bonds.h" +#include "displace_atoms.h" +#include "info.h" +#include "minimize.h" +#include "read_data.h" +#include "read_dump.h" +#include "read_restart.h" +#include "replicate.h" +#include "rerun.h" +#include "run.h" +#include "set.h" +#include "velocity.h" +#include "write_coeff.h" +#include "write_data.h" +#include "write_dump.h" +#include "package.h" +#include "write_restart.h" diff --git a/cmake/Headers/style_compute.h b/cmake/Headers/style_compute.h new file mode 100644 index 0000000000..bfcd053ed6 --- /dev/null +++ b/cmake/Headers/style_compute.h @@ -0,0 +1,66 @@ +#include "package.h" +#include "compute_angle.h" +#include "compute_angle_local.h" +#include "compute_angmom_chunk.h" +#include "compute_bond.h" +#include "compute_bond_local.h" +#include "compute_centro_atom.h" +#include "compute_chunk_atom.h" +#include "compute_cluster_atom.h" +#include "compute_cna_atom.h" +#include "compute_com.h" +#include "compute_com_chunk.h" +#include "compute_contact_atom.h" +#include "compute_coord_atom.h" +#include "compute_dihedral.h" +#include "compute_dihedral_local.h" +#include "compute_dipole_chunk.h" +#include "compute_displace_atom.h" +#ifdef ENABLE_ASPHERE +#include "compute_erotate_asphere.h" +#endif +#include "compute_erotate_sphere.h" +#include "compute_erotate_sphere_atom.h" +#include "compute_global_atom.h" +#include "compute_group_group.h" +#include "compute_gyration.h" +#include "compute_gyration_chunk.h" +#include "compute_heat_flux.h" +#include "compute_hexorder_atom.h" +#include "compute_improper.h" +#include "compute_improper_local.h" +#include "compute_inertia_chunk.h" +#include "compute_ke.h" +#include "compute_ke_atom.h" +#include "compute_msd.h" +#include "compute_msd_chunk.h" +#include "compute_omega_chunk.h" +#include "compute_orientorder_atom.h" +#include "compute_pair.h" +#include "compute_pair_local.h" +#include "compute_pe.h" +#include "compute_pe_atom.h" +#include "compute_pressure.h" +#include "compute_property_atom.h" +#include "compute_property_chunk.h" +#include "compute_property_local.h" +#include "compute_rdf.h" +#include "compute_reduce.h" +#include "compute_reduce_region.h" +#include "compute_slice.h" +#include "compute_stress_atom.h" +#include "compute_temp.h" +#ifdef ENABLE_ASPHERE +#include "compute_temp_asphere.h" +#endif +#include "compute_temp_chunk.h" +#include "compute_temp_com.h" +#include "compute_temp_deform.h" +#include "compute_temp_partial.h" +#include "compute_temp_profile.h" +#include "compute_temp_ramp.h" +#include "compute_temp_region.h" +#include "compute_temp_sphere.h" +#include "compute_torque_chunk.h" +#include "compute_vacf.h" +#include "compute_vcm_chunk.h" diff --git a/cmake/Headers/style_dihedral.h b/cmake/Headers/style_dihedral.h new file mode 100644 index 0000000000..26cb4a815a --- /dev/null +++ b/cmake/Headers/style_dihedral.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "dihedral_hybrid.h" +#include "dihedral_zero.h" diff --git a/cmake/Headers/style_dump.h b/cmake/Headers/style_dump.h new file mode 100644 index 0000000000..bc8477a6bf --- /dev/null +++ b/cmake/Headers/style_dump.h @@ -0,0 +1,9 @@ +#include "package.h" +#include "dump_atom.h" +#include "dump_cfg.h" +#include "dump_custom.h" +#include "dump_dcd.h" +#include "dump_image.h" +#include "dump_local.h" +#include "dump_movie.h" +#include "dump_xyz.h" diff --git a/cmake/Headers/style_fix.h b/cmake/Headers/style_fix.h new file mode 100644 index 0000000000..5d142e086b --- /dev/null +++ b/cmake/Headers/style_fix.h @@ -0,0 +1,89 @@ +#include "package.h" +#include "fix_adapt.h" +#include "fix_addforce.h" +#include "fix_ave_atom.h" +#include "fix_ave_chunk.h" +#include "fix_ave_correlate.h" +#include "fix_ave_histo.h" +#include "fix_ave_histo_weight.h" +#include "fix_ave_time.h" +#include "fix_aveforce.h" +#include "fix_balance.h" +#include "fix_box_relax.h" +#include "fix_controller.h" +#include "fix_deform.h" +#include "fix_deprecated.h" +#include "fix_drag.h" +#include "fix_dt_reset.h" +#include "fix_enforce2d.h" +#include "fix_external.h" +#include "fix_gravity.h" +#include "fix_group.h" +#include "fix_halt.h" +#include "fix_heat.h" +#include "fix_indent.h" +#include "fix_langevin.h" +#include "fix_lineforce.h" +#include "fix_minimize.h" +#include "fix_momentum.h" +#include "fix_move.h" +#include "fix_nph.h" +#ifdef ENABLE_ASPHERE +#include "fix_nph_asphere.h" +#endif +#include "fix_nph_sphere.h" +#include "fix_npt.h" +#ifdef ENABLE_ASPHERE +#include "fix_npt_asphere.h" +#endif +#include "fix_npt_sphere.h" +#include "fix_nve.h" +#ifdef ENABLE_ASPHERE +#include "fix_nve_asphere.h" +#include "fix_nve_asphere_noforce.h" +#endif +#include "fix_nve_limit.h" +#ifdef ENABLE_ASPHERE +#include "fix_nve_line.h" +#endif +#include "fix_nve_noforce.h" +#include "fix_nve_sphere.h" +#ifdef ENABLE_ASPHERE +#include "fix_nve_tri.h" +#endif +#include "fix_nvt.h" +#ifdef ENABLE_ASPHERE +#include "fix_nvt_asphere.h" +#endif +#include "fix_nvt_sllod.h" +#include "fix_nvt_sphere.h" +#include "fix_planeforce.h" +#include "fix_press_berendsen.h" +#include "fix_print.h" +#include "fix_property_atom.h" +#include "fix_read_restart.h" +#include "fix_recenter.h" +#include "fix_respa.h" +#include "fix_restrain.h" +#include "fix_setforce.h" +#include "fix_shear_history.h" +#include "fix_spring.h" +#include "fix_spring_chunk.h" +#include "fix_spring_rg.h" +#include "fix_spring_self.h" +#include "fix_store.h" +#include "fix_store_force.h" +#include "fix_store_state.h" +#include "fix_temp_berendsen.h" +#include "fix_temp_csld.h" +#include "fix_temp_csvr.h" +#include "fix_temp_rescale.h" +#include "fix_tmd.h" +#include "fix_vector.h" +#include "fix_viscous.h" +#include "fix_wall_harmonic.h" +#include "fix_wall_lj1043.h" +#include "fix_wall_lj126.h" +#include "fix_wall_lj93.h" +#include "fix_wall_reflect.h" +#include "fix_wall_region.h" diff --git a/cmake/Headers/style_improper.h b/cmake/Headers/style_improper.h new file mode 100644 index 0000000000..3de3047d73 --- /dev/null +++ b/cmake/Headers/style_improper.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "improper_hybrid.h" +#include "improper_zero.h" diff --git a/cmake/Headers/style_integrate.h b/cmake/Headers/style_integrate.h new file mode 100644 index 0000000000..0a2fd00cf7 --- /dev/null +++ b/cmake/Headers/style_integrate.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "respa.h" +#include "verlet.h" diff --git a/cmake/Headers/style_kspace.h b/cmake/Headers/style_kspace.h new file mode 100644 index 0000000000..b2b5c1f82e --- /dev/null +++ b/cmake/Headers/style_kspace.h @@ -0,0 +1 @@ +#include "package.h" diff --git a/cmake/Headers/style_minimize.h b/cmake/Headers/style_minimize.h new file mode 100644 index 0000000000..35d9188e8d --- /dev/null +++ b/cmake/Headers/style_minimize.h @@ -0,0 +1,6 @@ +#include "package.h" +#include "min_cg.h" +#include "min_fire.h" +#include "min_hftn.h" +#include "min_quickmin.h" +#include "min_sd.h" diff --git a/cmake/Headers/style_nbin.h b/cmake/Headers/style_nbin.h new file mode 100644 index 0000000000..f0d52b05bc --- /dev/null +++ b/cmake/Headers/style_nbin.h @@ -0,0 +1,2 @@ +#include "package.h" +#include "nbin_standard.h" diff --git a/cmake/Headers/style_npair.h b/cmake/Headers/style_npair.h new file mode 100644 index 0000000000..bd403ebeeb --- /dev/null +++ b/cmake/Headers/style_npair.h @@ -0,0 +1,36 @@ +#include "package.h" +#include "npair_copy.h" +#include "npair_full_bin.h" +#include "npair_full_bin_atomonly.h" +#include "npair_full_bin_ghost.h" +#include "npair_full_multi.h" +#include "npair_full_nsq.h" +#include "npair_full_nsq_ghost.h" +#include "npair_half_bin_atomonly_newton.h" +#include "npair_half_bin_newtoff.h" +#include "npair_half_bin_newtoff_ghost.h" +#include "npair_half_bin_newton.h" +#include "npair_half_bin_newton_tri.h" +#include "npair_half_multi_newtoff.h" +#include "npair_half_multi_newton.h" +#include "npair_half_multi_newton_tri.h" +#include "npair_half_nsq_newtoff.h" +#include "npair_half_nsq_newtoff_ghost.h" +#include "npair_half_nsq_newton.h" +#include "npair_half_respa_bin_newtoff.h" +#include "npair_half_respa_bin_newton.h" +#include "npair_half_respa_bin_newton_tri.h" +#include "npair_half_respa_nsq_newtoff.h" +#include "npair_half_respa_nsq_newton.h" +#include "npair_half_size_bin_newtoff.h" +#include "npair_half_size_bin_newton.h" +#include "npair_half_size_bin_newton_tri.h" +#include "npair_half_size_nsq_newtoff.h" +#include "npair_half_size_nsq_newton.h" +#include "npair_halffull_newtoff.h" +#include "npair_halffull_newton.h" +#include "npair_skip.h" +#include "npair_skip_respa.h" +#include "npair_skip_size.h" +#include "npair_skip_size_off2on.h" +#include "npair_skip_size_off2on_oneside.h" diff --git a/cmake/Headers/style_nstencil.h b/cmake/Headers/style_nstencil.h new file mode 100644 index 0000000000..d28e4b23b1 --- /dev/null +++ b/cmake/Headers/style_nstencil.h @@ -0,0 +1,21 @@ +#include "package.h" +#include "nstencil_full_bin_2d.h" +#include "nstencil_full_bin_3d.h" +#include "nstencil_full_ghost_bin_2d.h" +#include "nstencil_full_ghost_bin_3d.h" +#include "nstencil_full_multi_2d.h" +#include "nstencil_full_multi_3d.h" +#include "nstencil_half_bin_2d_newtoff.h" +#include "nstencil_half_bin_2d_newton.h" +#include "nstencil_half_bin_2d_newton_tri.h" +#include "nstencil_half_bin_3d_newtoff.h" +#include "nstencil_half_bin_3d_newton.h" +#include "nstencil_half_bin_3d_newton_tri.h" +#include "nstencil_half_ghost_bin_2d_newtoff.h" +#include "nstencil_half_ghost_bin_3d_newtoff.h" +#include "nstencil_half_multi_2d_newtoff.h" +#include "nstencil_half_multi_2d_newton.h" +#include "nstencil_half_multi_2d_newton_tri.h" +#include "nstencil_half_multi_3d_newtoff.h" +#include "nstencil_half_multi_3d_newton.h" +#include "nstencil_half_multi_3d_newton_tri.h" diff --git a/cmake/Headers/style_ntopo.h b/cmake/Headers/style_ntopo.h new file mode 100644 index 0000000000..130b10200f --- /dev/null +++ b/cmake/Headers/style_ntopo.h @@ -0,0 +1,13 @@ +#include "package.h" +#include "ntopo_angle_all.h" +#include "ntopo_angle_partial.h" +#include "ntopo_angle_template.h" +#include "ntopo_bond_all.h" +#include "ntopo_bond_partial.h" +#include "ntopo_bond_template.h" +#include "ntopo_dihedral_all.h" +#include "ntopo_dihedral_partial.h" +#include "ntopo_dihedral_template.h" +#include "ntopo_improper_all.h" +#include "ntopo_improper_partial.h" +#include "ntopo_improper_template.h" diff --git a/cmake/Headers/style_pair.h b/cmake/Headers/style_pair.h new file mode 100644 index 0000000000..b2ecef6a2a --- /dev/null +++ b/cmake/Headers/style_pair.h @@ -0,0 +1,47 @@ +#include "package.h" +#include "pair_beck.h" +#include "pair_born.h" +#include "pair_born_coul_dsf.h" +#include "pair_born_coul_wolf.h" +#include "pair_buck.h" +#include "pair_buck_coul_cut.h" +#include "pair_coul_cut.h" +#include "pair_coul_debye.h" +#include "pair_coul_dsf.h" +#include "pair_coul_streitz.h" +#include "pair_coul_wolf.h" +#include "pair_dpd.h" +#include "pair_dpd_tstat.h" +#include "pair_gauss.h" +#ifdef ENABLE_ASPHERE +#include "pair_gayberne.h" +#endif +#include "pair_hybrid.h" +#include "pair_hybrid_overlay.h" +#ifdef ENABLE_ASPHERE +#include "pair_line_lj.h" +#endif +#include "pair_lj96_cut.h" +#include "pair_lj_cubic.h" +#include "pair_lj_cut.h" +#include "pair_lj_cut_coul_cut.h" +#include "pair_lj_cut_coul_debye.h" +#include "pair_lj_cut_coul_dsf.h" +#include "pair_lj_expand.h" +#include "pair_lj_gromacs.h" +#include "pair_lj_gromacs_coul_gromacs.h" +#include "pair_lj_smooth.h" +#include "pair_lj_smooth_linear.h" +#include "pair_mie_cut.h" +#include "pair_morse.h" +#ifdef ENABLE_ASPHERE +#include "pair_resquared.h" +#endif +#include "pair_soft.h" +#include "pair_table.h" +#ifdef ENABLE_ASPHERE +#include "pair_tri_lj.h" +#endif +#include "pair_yukawa.h" +#include "pair_zbl.h" +#include "pair_zero.h" diff --git a/cmake/Headers/style_reader.h b/cmake/Headers/style_reader.h new file mode 100644 index 0000000000..0b8145e13d --- /dev/null +++ b/cmake/Headers/style_reader.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "reader_native.h" +#include "reader_xyz.h" diff --git a/cmake/Headers/style_region.h b/cmake/Headers/style_region.h new file mode 100644 index 0000000000..dc467b2a3d --- /dev/null +++ b/cmake/Headers/style_region.h @@ -0,0 +1,9 @@ +#include "package.h" +#include "region_block.h" +#include "region_cone.h" +#include "region_cylinder.h" +#include "region_intersect.h" +#include "region_plane.h" +#include "region_prism.h" +#include "region_sphere.h" +#include "region_union.h"