add support for KSPACE

cmake/CMakeLists.txt

@@ -5,6 +5,9 @@ set(SOVERSION 0)
 set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src)
 set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)
 
+# Cmake modules/macros are in a subdirectory to keep this file cleaner
+set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules)
+
 if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS)
   #release comes with -O3 by default
   set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
@@ -37,11 +40,20 @@ find_package(UnixCommands)
 
 option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
 
-set(PACKAGES ASPHERE REAX)
+set(PACKAGES ASPHERE KSPACE REAX)
 foreach(PKG ${PACKAGES})
   option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
 endforeach()
 
+if(ENABLE_KSPACE)
+  find_package(FFTW3)
+  if(FFTW3_FOUND)
+    add_definitions(-DFFT_FFTW3)
+    include_directories(${FFTW3_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES})
+  endif()
+endif()
+
 find_package(JPEG)
 if(JPEG_FOUND)
   add_definitions(-DLAMMPS_JPEG)

cmake/Headers/style_fix.h

@@ -82,6 +82,9 @@
 #include "fix_temp_csvr.h"
 #include "fix_temp_rescale.h"
 #include "fix_tmd.h"
+#ifdef ENABLE_KSPACE
+#include "fix_tune_kspace.h"
+#endif
 #include "fix_vector.h"
 #include "fix_viscous.h"
 #include "fix_wall_harmonic.h"

cmake/Headers/style_kspace.h

@@ -1 +1,13 @@
 #include "package.h"
+#ifdef ENABLE_KSPACE
+#include "ewald.h"
+#include "ewald_disp.h"
+#include "msm.h"
+#include "msm_cg.h"
+#include "pppm.h"
+#include "pppm_cg.h"
+#include "pppm_disp.h"
+#include "pppm_disp_tip4p.h"
+#include "pppm_stagger.h"
+#include "pppm_tip4p.h"
+#endif

cmake/Headers/style_pair.h

@@ -2,12 +2,25 @@
 #include "pair_beck.h"
 #include "pair_born.h"
 #include "pair_born_coul_dsf.h"
+#ifdef ENABLE_KSPACE
+#include "pair_born_coul_long.h"
+#include "pair_born_coul_msm.h"
+#endif
 #include "pair_born_coul_wolf.h"
 #include "pair_buck.h"
 #include "pair_buck_coul_cut.h"
+#ifdef ENABLE_KSPACE
+#include "pair_buck_coul_long.h"
+#include "pair_buck_coul_msm.h"
+#include "pair_buck_long_coul_long.h"
+#endif
 #include "pair_coul_cut.h"
 #include "pair_coul_debye.h"
 #include "pair_coul_dsf.h"
+#ifdef ENABLE_KSPACE
+#include "pair_coul_long.h"
+#include "pair_coul_msm.h"
+#endif
 #include "pair_coul_streitz.h"
 #include "pair_coul_wolf.h"
 #include "pair_dpd.h"
@@ -22,14 +35,28 @@
 #include "pair_line_lj.h"
 #endif
 #include "pair_lj96_cut.h"
+#ifdef ENABLE_KSPACE
+#include "pair_lj_charmm_coul_long.h"
+#include "pair_lj_charmm_coul_msm.h"
+#include "pair_lj_charmmfsw_coul_long.h"
+#endif
 #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"
+#ifdef ENABLE_KSPACE
+#include "pair_lj_cut_coul_long.h"
+#include "pair_lj_cut_coul_msm.h"
+#include "pair_lj_cut_tip4p_long.h"
+#endif
 #include "pair_lj_expand.h"
 #include "pair_lj_gromacs.h"
 #include "pair_lj_gromacs_coul_gromacs.h"
+#ifdef ENABLE_KSPACE
+#include "pair_lj_long_coul_long.h"
+#include "pair_lj_long_tip4p_long.h"
+#endif
 #include "pair_lj_smooth.h"
 #include "pair_lj_smooth_linear.h"
 #include "pair_mie_cut.h"
@@ -42,6 +69,9 @@
 #endif
 #include "pair_soft.h"
 #include "pair_table.h"
+#ifdef ENABLE_KSPACE
+#include "pair_tip4p_long.h"
+#endif
 #ifdef ENABLE_ASPHERE
 #include "pair_tri_lj.h"
 #endif

cmake/Modules/FindFFTW3.cmake

@@ -0,0 +1,25 @@
+# - Find fftw3
+# Find the native FFTW3 headers and libraries.
+#
+#  FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc.
+#  FFTW3_LIBRARIES    - List of libraries when using fftw3.
+#  FFTW3_FOUND        - True if fftw3 found.
+#
+
+find_package(PkgConfig)
+
+pkg_check_modules(PC_FFTW3 fftw3)
+find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS})
+
+find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS})
+
+set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})
+set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR})
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE
+# if all listed variables are TRUE
+
+find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR)
+
+mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY )