X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2FCMakeLists.txt;fp=source%2Fwham%2FCMakeLists.txt;h=de978d3ca074a5845e9d32b75667418eb0e89fbd;hb=df0d15d1ab81e01e177d3d39354e72364b294e1c;hp=0000000000000000000000000000000000000000;hpb=513f5fb9e31afc4a12d8ae2d113f7677ef057892;p=unres4.git

diff --git a/source/wham/CMakeLists.txt b/source/wham/CMakeLists.txt
new file mode 100644
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+#
+# CMake project file for WHAM single chain version 
+# 
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+
+# dummy library for automatic dependency
+set(UNRES_WHAM_SRC_DATA
+	wham_data.f90 
+	w_compar_data.f90
+	w_comm_local.f90
+)
+set(UNRES_WHAM_SRC0 
+ ../unres/data/names.f90
+ ../unres/data/io_units.f90
+ ../unres/data/calc_data.f90
+ ../unres/data/compare_data.f90
+ ../unres/data/control_data.f90
+ ../unres/data/CSA_data.f90
+ ../unres/data/energy_data.f90
+ ../unres/data/geometry_data.f90
+ ../unres/data/MCM_data.f90
+ ../unres/data/MD_data.f90
+ ../unres/data/minim_data.f90
+ ../unres/data/MPI_data.f90
+ ../unres/data/comm_local.f90
+ ../unres/math.f90
+ ../unres/geometry.f90
+ ../unres/io_base.f90
+ ../unres/energy.f90
+ ../unres/control.F90
+ ../unres/io_config.f90
+ ../unres/regularize.f90
+ ../unres/compare.F90
+ io_database.f90
+ io_wham.f90
+ conform_compar.f90
+ enecalc.f90
+ wham_calc.f90
+ work_partition.f90
+ wham.f90
+)
+
+
+#================================================
+# Set compiler flags for different sourcefiles  
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set (CMAKE_Fortran_FLAGS_RELEASE " ")
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
+  set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel " ) 
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(FFLAGS0 "-fpp -std=legacy -mcmodel=medium -g ")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(FFLAGS0 "-fpp -mcmodel=medium -Mlarge_arrays ")
+else ()
+  set(FFLAGS0 "-fpp -g -mcmodel=medium " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#=========================================
+# Add MPI compiler flags
+#=========================================
+if(UNRES_WITH_MPI)
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_WHAM_SRC_DATA} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+#  Settings for GAB force field
+#=========================================
+
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
+
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+
+#=========================================
+# Additional flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM_RUN ") 
+
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+  set(CPPFLAGS "${CPPFLAGS} -DLINUX") 
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+#=========================================
+# Compiler specific flags
+#=========================================
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Add ifort preprocessor flags
+  set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+  # Add new gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  # Add old gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
+  FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
+  set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#=========================================
+# Add MPI preprocessor flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DMPI") 
+
+#=========================================
+# Add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+  set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+#=========================================
+# Apply preprocesor flags to *.F files
+#=========================================
+set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+set_property(SOURCE ${UNRES_WHAM_SRC_DATA} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+
+#========================================
+#  Setting binary name
+#========================================
+set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+
+#=========================================
+# cinfo.f workaround for CMake
+#=========================================
+# get the current date  
+TODAY(DATE)
+# generate cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
+FILE(WRITE ${CINFO}
+"! CMake generated file cinfo.f90
+       subroutine cinfo
+       use io_units
+       write(iout,*)'++++ Compile info ++++'
+       write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
+")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
+# set include path
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
+#set_property(SOURCE proc_proc.c PROPERTY COMPILE_FLAGS "-D${CPPFLAGS}")
+
+#=========================================
+# Set full unres CSA sources
+#=========================================
+set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
+add_library(wham_data_lib ${UNRES_WHAM_SRC_DATA})
+target_link_libraries (UNRES_WHAM_BIN wham_data_lib)
+set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
+set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI libraries
+target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
+# link libxdrf.a 
+target_link_libraries( UNRES_WHAM_BIN xdrf )
+
+#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+
+
+#=========================================
+# TESTS 
+#=========================================
+
+#  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+  if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
+     MESSAGE (STATUS "LAM MPI library detected")
+     set (boot_lam "-boot")
+  else()
+     set (boot_lam "")
+  endif()
+
+  if (UNRES_SRUN)
+   set (np "-n")
+   set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
+  else()
+   set (np "-np")
+   set (mpiexec "mpiexec")
+  endif()
+
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
+./wham_check.sh $1 
+")
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+    add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")