icant.f
initialize_p.F
intcor.f
- int_from_cart1.f
+ int_from_cart1.F
main_clust.F
matmult.f
misc.f
noyes.f
parmread.F
pinorm.f
- printmat.f
probabl.F
read_coords.F
- readpdb.f
+ readpdb.F
readrtns.F
rescode.f
setup_var.f
track.F
wrtclust.f
work_partition.F
+ dfa.F
+ printmat.f
)
set(UNRES_CLUSTER_WHAM_PP_SRC
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 " )
+ set(FFLAGS0 "-g -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${MPI_Fortran_INCLUDE_PATH}")
endif(UNRES_WITH_MPI)
#========================================
# Setting binary name
#========================================
-set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
+
+#=========================================
+# cinfo.f workaround for CMake
+#=========================================
+# get the current date
+TODAY(DATE)
+# generate cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
+"C CMake generated file
+ subroutine cinfo
+ include 'COMMON.IOUNITS'
+ 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 ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
+
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)
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 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 libraries
+# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
+ target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
#=========================================
-# Install Path
+# 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
#=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+# 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)
projects / unres.git / blobdiff