X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2FCMakeLists.txt;h=6ba42de5a676b014ac870607799ffbfc3a5130b4;hb=f4fee4f336542f1e52bca12b8d97c42f60156b5d;hp=ed0bb6ed85178b884ced19cc30dfb55fc09ec5b9;hpb=8ca80e88c3aaf3974fef6d7ea574c26a4f0ca7da;p=unres.git diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt index ed0bb6e..6ba42de 100644 --- a/source/unres/src_MIN/CMakeLists.txt +++ b/source/unres/src_MIN/CMakeLists.txt @@ -75,7 +75,7 @@ set(UNRES_MIN_PP_SRC energy_split-sep.F entmcm.F gen_rand_conf.F - geomout.F + geomout_min.F gradient_p.F intcor.f initialize_p.F @@ -138,8 +138,30 @@ set_property(SOURCE ${UNRES_MIN_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) set_property(SOURCE ${UNRES_MIN_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) set_property(SOURCE ${UNRES_MIM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) -# set preprocesor flags -set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0" ) +#========================================= +# Settings for GAB force field +#========================================= +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC") + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +elseif(UNRES_MD_FF STREQUAL "4P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") + +#========================================= +# System specific flags +#========================================= +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags @@ -150,6 +172,10 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") +elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") + set(CPPFLAGS "${CPPFLAGS} -DPGI") + FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + list(APPEND UNRES_MIN_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") @@ -166,7 +192,7 @@ set_property(SOURCE ${UNRES_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe") +set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe") #======================================== # cinfo.f workaround for Cmake @@ -220,5 +246,159 @@ set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINA #========================================= # Install Path #========================================= -install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM) + +#========================================= +# TESTS +#========================================= + +#========================================= +# Generate data test files +#========================================= +# test_single_ala.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh +"#!/bin/sh +export POT=GB +export PREFIX=ala10 +#----------------------------------------------------------------------------- +UNRES_BIN=${CMAKE_BINARY_DIR}/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/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 +nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & +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 & +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 +") + +if(UNRES_MD_FF STREQUAL "E0LL2Y") + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + + +#========================================= +# test_prota_E0LL2Y.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh +"#!/bin/sh +export POT=GB +export FGPROCS=$2 +export PREFIX=$1 +#----------------------------------------------------------------------------- +UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} +#----------------------------------------------------------------------------- +DD=${CMAKE_SOURCE_DIR}/PARAM +export BONDPAR=$DD/bond_AM1.parm +export THETPAR=$DD/theta_abinitio.parm +export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/scinter_$POT.parm +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCPPAR=$DD/scp.parm +export SCCORPAR=$DD/sccor_am1_pawel.dat +export THETPARPDB=$DD/thetaml.5parm +export ROTPARPDB=$DD/scgauss.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +echo CTEST_FULL_OUTPUT +$UNRES_BIN +./prota_unres_energy_check.sh $1 ${UNRES_BIN} +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +endif(UNRES_MD_FF STREQUAL "E0LL2Y") + + + +# Add tests + + if(UNRES_MD_FF STREQUAL "GAB") +# add_test(NAME UNRES-MIN_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + endif(UNRES_MD_FF STREQUAL "GAB") + + if(UNRES_MD_FF STREQUAL "E0LL2Y") + add_test(NAME UNRES-MIN_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES-MIN_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 ) + add_test(NAME UNRES-MIN_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) + endif(UNRES_MD_FF STREQUAL "E0LL2Y") +