X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=1c2614d3ead82be36f7cce5e752dee69062e5987;hb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;hp=3adb7750a0ab7ff3d8f0feb7aed1684c8b39a084;hpb=1dcfa2201775edcc4463ba2bae6499cbad779d81;p=unres.git diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt index 3adb775..1c2614d 100644 --- a/source/cluster/wham/src/CMakeLists.txt +++ b/source/cluster/wham/src/CMakeLists.txt @@ -16,6 +16,7 @@ set(UNRES_CLUSTER_WHAM_SRC0 energy_p_new.F fitsq.f geomout.F + gnmr1.f hc.f icant.f initialize_p.F @@ -27,6 +28,7 @@ set(UNRES_CLUSTER_WHAM_SRC0 noyes.f parmread.F pinorm.f + printmat.f probabl.F read_coords.F readpdb.f @@ -34,6 +36,7 @@ set(UNRES_CLUSTER_WHAM_SRC0 rescode.f setup_var.f srtclust.f + ssMD.F timing.F track.F wrtclust.f @@ -49,10 +52,10 @@ set(UNRES_CLUSTER_WHAM_PP_SRC probabl.F read_coords.F readrtns.F + ssMD.F timing.F track.F work_partition.F - proc_proc.c ) @@ -62,18 +65,43 @@ set(UNRES_CLUSTER_WHAM_PP_SRC if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") + set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) +else () set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= # Add MPI compiler flags +#========================================= if(UNRES_WITH_MPI) - set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}") + set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}") endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) -set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +#========================================= +# Settings for GAB force field +#========================================= +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") + +#========================================= +# Additional flags +#========================================= +set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" ) +#========================================= +# Compiler specific flags +#========================================= if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${CPPFLAGS} -DPGI") @@ -110,126 +138,35 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${ #======================================== # Setting binary name #======================================== -set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe") +set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") -#========================================= -# cinfo.f stupid workaround for cmake -# - shame on me ]:) -#========================================= -#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) -#add_executable(compinfo-wham-m compinfo.c) -#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo) - -#set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" ) -#add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f -# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f -# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS -# COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true -# DEPENDS compinfo-wham-m ) -#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) +set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" ) #========================================= # Set full unres CLUSTER sources #========================================= -set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c) +set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c) #========================================= # Build the binary #========================================= add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} ) set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN}) +set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #========================================= # Link libraries #========================================= -# link MPI library (libmpich.a) +# link MPI libraries if(UNRES_WITH_MPI) - target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} ) + target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf ) #========================================= -# TESTS -#========================================= - -#-- Copy all the data files from the test directory into the source directory -#SET(UNRES_TEST_FILES -# ala10.inp -# ) - -#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) -# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") -# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") -# ADD_CUSTOM_COMMAND ( -# TARGET ${UNRES_BIN} -# POST_BUILD -# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} -# ) -#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) - -#========================================= -# Generate data test files -#========================================= -# test_single_ala.sh -#========================================= - -#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh -#"#!/bin/sh -#export POT=GB -#export PREFIX=ala10 -#----------------------------------------------------------------------------- -#UNRES_BIN=./${UNRES_BIN} -#----------------------------------------------------------------------------- -#DD=${CMAKE_SOURCE_DIR}/PARAM -#export BONDPAR=$DD/bond.parm -#export THETPAR=$DD/thetaml.5parm -#export ROTPAR=$DD/scgauss.parm -#export TORPAR=$DD/torsion_631Gdp.parm -#export TORDPAR=$DD/torsion_double_631Gdp.parm -#export ELEPAR=$DD/electr_631Gdp.parm -#export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k -#export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -#export SCPPAR=$DD/scp.parm -#export SCCORPAR=$DD/rotcorr_AM1.parm -#export PATTERN=$DD/patterns.cart -#----------------------------------------------------------------------------- -#$UNRES_BIN -#") - -#========================================= -# ala10.inp -#========================================= - -#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp -#"ala10 unblocked -#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT -#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & -#reset_moment=1000 reset_vel=1000 MDPDB -#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & -#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & -#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & -#WVDWPP=0.11371 WHPB=1.00000 & -#CUTOFF=7.00000 WCORR4=0.00000 -#12 -#XAAAAAAAAAAX -# 0 -# 0 -# 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 -# 90.0000 90.0000 -# 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 -# 180.0000 -# 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 -# 110.0000 110.0000 -# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 -# -120.0000 -120.0000 -#") - - -# Add tests - -#if(NOT UNRES_WITH_MPI) - -# add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) - -#endif(NOT UNRES_WITH_MPI) +# Install Path +#========================================= +install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster) + +