+++ /dev/null
-#
-# CMake project file for UNRES CSA DiL version
-#
-
-enable_language (Fortran)
-
-#================================
-# Set source file lists
-#================================
-set(UNRES_CSA_DiL_SRC0
- arcos.f
- banach.f
- bank.F
- cartder.F
- cartprint.f
- chainbuild.F
- checkder_p.F
- contact.f
- convert.f
- cored.f
- csa.F
- dfa.F
- diff12.f
- distfit.f
- djacob.f
- econstr_local.F
- elecont.f
- energy_p_new_barrier.F
- fitsq.f
- gen_rand_conf.F
- geomout_min.F
- gradient_p.F
- indexx.f
- initialize_p.F
- intcartderiv.F
- intcor.f
- intlocal.f
- int_to_cart.f
- local_move.f
- matmult.f
- minimize_p.F
- minim_jlee.F
- minim_mult.F
- misc.f
- MP.F
- newconf.F
- parmread.F
- pinorm.f
- printmat.f
- prng_32.F
- randgens.f
- ran.f
- readpdb.F
- readrtns_csa.F
- refsys.f
- rescode.f
- rmdd.f
- rmsd.F
- sc_move.F
- shift.F
- sumsld.f
- test.F
- timing.F
- TMscore_subroutine.f
- together.F
- unres_csa.F
-)
-
-set(UNRES_CSA_DiL_SRC3 energy_p_new_barrier.F gradient_p.F )
-
-set(UNRES_CSA_DiL_PP_SRC
- bank.F
- cartder.F
- chainbuild.F
- checkder_p.F
- csa.F
- dfa.F
- econstr_local.F
- energy_p_new_barrier.F
- gen_rand_conf.F
- geomout_min.F
- gradient_p.F
- initialize_p.F
- intcartderiv.F
- minimize_p.F
- minim_jlee.F
- minim_mult.F
- MP.F
- newconf.F
- parmread.F
- prng_32.F
- readpdb.F
- readrtns_csa.F
- rmsd.F
- sc_move.F
- shift.F
- test.F
- timing.F
- together.F
- unres_csa.F
-)
-
-
-#================================================
-# 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(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-c -w -ipo " )
-elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-std=legacy -cpp -c -I. ")
- set(FFLAGS1 "-std=legacy -cpp -c -g -I. " )
- set(FFLAGS2 "-std=legacy -cpp -c -I. ")
- set(FFLAGS3 "-std=legacy -cpp -c -I. " )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
-# Add MPI compiler flags
-if(UNRES_WITH_MPI)
- 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_CSA_DiL_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
-
-#=========================================
-# Settings for CSA force fields
-#=========================================
-
-if(UNRES_CSA_FF STREQUAL "CASP3" )
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
-elseif(UNRES_CSA_FF STREQUAL "ALPHA")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "BETA")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "CASP5")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "3P")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "4P")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-endif(UNRES_CSA_FF STREQUAL "CASP3")
-
-#=========================================
-# System specific flags
-#=========================================
-if(${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 "${CPPFLAGS} -DG77")
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-#=========================================
-# Add MPI preprocessor flags
-#=========================================
-set(CPPFLAGS "${CPPFLAGS} -DMP -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_CSA_DiL_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
-
-
-#========================================
-# Setting binary name
-#========================================
-set(UNRES_BIN "unresCSA_DiL_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
-
-#=========================================
-# cinfo.f workaround for CMake
-#=========================================
-# get the current date
-TODAY(DATE)
-# generate cinfo.f
-
-set(CINFO "${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 full unres CSA sources
-#=========================================
-set(UNRES_CSA_DiL_SRCS ${UNRES_CSA_DiL_SRC0} ${UNRES_CSA_DiL_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
-
-#=========================================
-# Build the binary
-#=========================================
-add_executable(UNRES_BIN-CSA-DIL ${UNRES_CSA_DiL_SRCS} )
-set_target_properties(UNRES_BIN-CSA-DIL PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-set_property(TARGET UNRES_BIN-CSA-DIL PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
-
-#=========================================
-# Link libraries
-#=========================================
-# link MPI libraries
-target_link_libraries( UNRES_BIN-CSA-DIL ${MPI_Fortran_LIBRARIES} )
-
-#=========================================
-# Install Path
-#=========================================
-install(TARGETS UNRES_BIN-CSA-DIL DESTINATION ${CMAKE_INSTALL_PREFIX})
-
-
-#=========================================
-# 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)
-
projects / unres.git / blobdiff