enable_language (Fortran)
-#================================
-# build the xdrf library
-#================================
-add_subdirectory(xdrf)
#================================
# Set source file lists
#================================
-set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f
- initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F
- printmat.f map.f pinorm.f randgens.f rescode.f intcor.f timing.F
- misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
- minimize_p.F sumsld.f cored.f rmdd.f geomout.F readpdb.F regularize.F
- thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f
- check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F
- minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F
- local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.f
- int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F
- q_measure.F gnmr1.f test.F )
-
-set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
-
-set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.F
- energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F
- geomout.F gradient_p.F initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F
- minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F
- rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F
- unres.F )
-
+set(UNRES_MD_SRC0
+ add.f
+ arcos.f
+ banach.f
+ blas.f
+ bond_move.f
+ cartder.F
+ cartprint.f
+ check_sc_distr.f
+ check_bond.f
+ chainbuild.F
+ checkder_p.F
+ compare_s1.F
+ contact.f
+ convert.f
+ cored.f
+ dihed_cons.F
+ djacob.f
+ econstr_local.F
+ eigen.f
+ elecont.f
+ energy_split-sep.F
+ entmcm.F
+ fitsq.f
+ gauss.f
+ gen_rand_conf.F
+ geomout.F
+ gnmr1.f
+ intcartderiv.F
+ initialize_p.F
+ int_to_cart.f
+ intcor.f
+ intlocal.f
+ kinetic_lesyng.f
+ lagrangian_lesyng.F
+ local_move.f
+ map.f
+ matmult.f
+ mc.F
+ mcm.F
+ MD_A-MTS.F
+ minimize_p.F
+ minim_mcmf.F
+ misc.f
+ moments.f
+ MP.F
+ MREMD.F
+ muca_md.f
+ parmread.F
+ pinorm.f
+ printmat.f
+ prng_32.F
+ q_measure.F
+ randgens.f
+ rattle.F
+ readpdb.F
+ readrtns.F
+ refsys.f
+ regularize.F
+ rescode.f
+ rmdd.f
+ rmsd.F
+ sc_move.F
+ sort.f
+ stochfric.F
+ sumsld.f
+ surfatom.f
+ test.F
+ timing.F
+ thread.F
+ unres.F
+ ssMD.F
+)
+
+set(UNRES_MD_SRC3
+ energy_p_new_barrier.F
+ energy_p_new-sep_barrier.F
+ gradient_p.F )
+
+set(UNRES_MD_PP_SRC
+ cartder.F
+ chainbuild.F
+ checkder_p.F
+ compare_s1.F
+ dihed_cons.F
+ econstr_local.F
+ energy_p_new_barrier.F
+ energy_p_new-sep_barrier.F
+ energy_split-sep.F
+ entmcm.F
+ gen_rand_conf.F
+ geomout.F
+ gradient_p.F
+ initialize_p.F
+ intcartderiv.F
+ lagrangian_lesyng.F
+ mc.F
+ mcm.F
+ MD_A-MTS.F
+ minimize_p.F
+ minim_mcmf.F
+ MP.F
+ MREMD.F
+ parmread.F
+ prng_32.F
+ q_measure1.F
+ q_measure3.F
+ q_measure.F
+ rattle.F
+ readpdb.F
+ readrtns.F
+ regularize.F
+ rmsd.F
+ sc_move.F
+ stochfric.F
+ test.F
+ thread.F
+ timing.F
+ unres.F
+ proc_proc.c
+)
#================================================
# Set comipiler flags for different sourcefiles
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
- set(FFLAGS0 "-c -ip -w" )
- set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
- set(FFLAGS2 "-c -w -g -00 ")
+ set(FFLAGS0 "-ip -w" )
+ set(FFLAGS1 "-w -g -d2 -CA -CB" )
+ set(FFLAGS2 "-w -g -00 ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-c -w -ipo " )
+ set(FFLAGS3 "-w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-c -I. " )
- set(FFLAGS1 "-c -g -I. " )
- set(FFLAGS2 "-c -I. ")
+ set(FFLAGS0 "-std=legacy -I. " )
+ set(FFLAGS1 "-std=legacy -g -I. " )
+ set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-c -I. " )
+ set(FFLAGS3 "-std=legacy -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add MPI compiler flags
if(UNRES_WITH_MPI)
- set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
- set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
- set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
- set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+ set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+ set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
endif(UNRES_WITH_MPI)
set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
#=========================================
# Settings for GAB force field
#=========================================
-if(UNRES_FF STREQUAL "GAB" )
+if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-
- if (Fortran_COMPILER_NAME STREQUAL "ifort")
- # Add ifort preprocessor flags
- set(CPPFLAGS "${CPPFLAGS} -DPGI")
- elseif (Fortran_COMPILER_NAME STREQUAL "f95")
- # Add gfortran flags
- set(CPPFLAGS "${CPPFLAGS} -DG77")
- elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- # Add gfortran flags
- set(CPPFLAGS "${CPPFLAGS} -DG77")
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
#=========================================
# Settings for E0LL2Y force field
#=========================================
-elseif(UNRES_FF STREQUAL "E0LL2Y")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
- if (Fortran_COMPILER_NAME STREQUAL "ifort")
- # Add ifort preprocessor flags
- set(CPPFLAGS "${CPPFLAGS} -DPGI")
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
-endif(UNRES_FF STREQUAL "GAB")
+#=========================================
+# 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 "${CPPFLAGS} -DG77")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+#=========================================
# Add MPI preprocessor flags
+#=========================================
if (UNRES_WITH_MPI)
set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
endif(UNRES_WITH_MPI)
+#=========================================
+# 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_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
endif(UNRES_WITH_MPI)
#=========================================
-# cinfo.f stupid workaround for cmake
-# - shame on me ]:)
+# cinfo.f workaround for cmake
#=========================================
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo compinfo.c)
-set(UNRES_CINFO_DIR "${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 ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
-set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+# get the current date
+TODAY(DATE)
+# generate cinfo.f
+
+set(CINFO "${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 ")
+
+# add include path
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
#=========================================
# Set full unres MD sources
#=========================================
-set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
-
+set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
#=========================================
# Build the binary
#=========================================
-add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
#=========================================
# Link libraries
#=========================================
# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
- target_link_libraries( ${UNRES_BIN} ${MPIF_LIBRARIES} )
+ target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( ${UNRES_BIN} xdrf )
+target_link_libraries( UNRES_BIN-MD xdrf )
+
+#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
# test_single_ala.sh
#=========================================
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
export POT=GB
export PREFIX=ala10
#-----------------------------------------------------------------------------
-UNRES_BIN=${UNRES_BIN}
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
export BONDPAR=$DD/bond.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 SCCORPAR=$DD/sccor_pdb_shelly.dat
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN
")
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
#=========================================
# ala10.inp
#=========================================
file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
"ala10 unblocked
-SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+SEED=-1111333 MD ONE_LETTER rescale_mode=2
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
+reset_moment=1000 reset_vel=1000
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 &
# Add tests
if(NOT UNRES_WITH_MPI)
-
+
add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+else(NOT UNRES_WITH_MPI)
+
+
+ add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
endif(NOT UNRES_WITH_MPI)
projects / unres.git / blobdiff