X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;fp=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=243626097896f38a2c9e7c27ad216173a683aeb0;hp=0851e719d4de98fb8673914dc6b76c2a8cf2e0c8;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt index 0851e71..2436260 100644 --- a/source/cluster/wham/src/CMakeLists.txt +++ b/source/cluster/wham/src/CMakeLists.txt @@ -28,6 +28,7 @@ set(UNRES_CLUSTER_WHAM_SRC0 noyes.f parmread.F pinorm.f + printmat.f probabl.F read_coords.F readpdb.f @@ -35,6 +36,7 @@ set(UNRES_CLUSTER_WHAM_SRC0 rescode.f setup_var.f srtclust.f + ssMD.F timing.F track.F wrtclust.f @@ -50,6 +52,7 @@ set(UNRES_CLUSTER_WHAM_PP_SRC probabl.F read_coords.F readrtns.F + ssMD.F timing.F track.F work_partition.F @@ -63,11 +66,15 @@ 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 ${FFLAGS0} ) @@ -90,7 +97,7 @@ endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # Additional flags #========================================= -set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN" ) +set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" ) #========================================= # Compiler specific flags @@ -131,132 +138,35 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${ #======================================== # Setting binary name #======================================== -set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe") - -#========================================= -# cinfo.f stupid workaround for cmake -# - shame on me ]:) -#========================================= -#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) -#add_executable(compinfo-wham-m compinfo.c) -#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo) - -#set(UNRES_CINFO_DIR "${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 ${FFLAGS0} ) +set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe") 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} 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 +# Install Path #========================================= +install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) -#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)