--- /dev/null
+#
+# CMake project file for UNRES CSA version
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_CSA_SRC0
+ arcos.f
+ banach.f
+ bank.F
+ cartder.F
+ cartprint.f
+ chainbuild.F
+ checkder_p.F
+ cinfo.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
+ 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_SRC3 energy_p_new_barrier.F gradient_p.F )
+
+set(UNRES_CSA_PP_SRC
+ bank.F
+ cartder.F
+ chainbuild.F
+ checkder_p.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 "-cpp -c -I. ")
+ set(FFLAGS1 "-cpp -c -g -I. " )
+ set(FFLAGS2 "-cpp -c -I. ")
+ #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+ set(FFLAGS3 "-cpp -c -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}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+#=========================================
+# Settings for CSA force fields
+#=========================================
+
+if(UNRES_CSA_FF STREQUAL "CASP3" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" )
+elseif(UNRES_CSA_FF STREQUAL "ALPHA")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "BETA")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "CASP5")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "3P")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "4P")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+endif(UNRES_CSA_FF STREQUAL "CASP3")
+
+#=========================================
+# System specific flags
+#=========================================
+if(${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")
+
+# Apply preprocesor flags to *.F files
+set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+
+#========================================
+# Setting binary name
+#========================================
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+# - shame on me ]:)
+#=========================================
+set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
+add_executable(compinfo-csa compinfo.c)
+set_target_properties(compinfo-csa PROPERTIES OUTPUT_NAME compinfo)
+
+set(UNRES_CINFO_DIR "${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-csa )
+set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# Set full unres CSA sources
+#=========================================
+set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
+set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+
+#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)
+target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} )
+# link libxdrf.a
+#target_link_libraries( ${UNRES_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)
+
projects / unres.git / blobdiff