+++ /dev/null
-#
-# CMake project file for UNRES with MD_DFA for single chains
-#
-
-enable_language (Fortran)
-
-
-#================================
-# Set source file lists
-#================================
-set(UNRES_MD_DFA_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
- dfa.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
- 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
-)
-
-if(Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng.f )
-else()
- set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
-set(UNRES_MD_DFA_SRC3
- energy_p_new_barrier.F
- energy_p_new-sep_barrier.F
- gradient_p.F )
-
-set(UNRES_MD_DFA_PP_SRC
- cartder.F
- chainbuild.F
- checkder_p.F
- compare_s1.F
- dihed_cons.F
- dfa.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
- 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
-)
-
-
-if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
-endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-
-#================================================
-# Set comipiler flags for different sourcefiles
-#================================================
-if (Fortran_COMPILER_NAME STREQUAL "ifort")
- set(FFLAGS0 "-ip -w" )
- set(FFLAGS1 "-w -g -d2 -CA -CB" )
- set(FFLAGS2 "-w -g -00 ")
- #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-w -ipo " )
-elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-I. " )
- set(FFLAGS1 "-g -I. " )
- set(FFLAGS2 "-I. ")
- #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-I. " )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
-# Add MPI compiler flags
-if(UNRES_WITH_MPI)
- set(FFLAGS0 "${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_MD_DFA_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-#set_property(SOURCE ${UNRES_MD_DFA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-#set_property(SOURCE ${UNRES_MD_DFA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_MD_DFA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
-
-#=========================================
-# Settings for GAB force field
-#=========================================
-if(UNRES_MD_FF STREQUAL "GAB" )
- # set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-
-#=========================================
-# Settings for E0LL2Y force field
-#=========================================
-elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
- # set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
-endif(UNRES_MD_FF STREQUAL "GAB")
-
-#=========================================
-# System specific flags
-#=========================================
-if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
- set(CPPFLAGS "${CPPFLAGS} -DLINUX")
-endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
-
-#=========================================
-# 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)
-
-#=========================================
-# Apply preprocesor flags to *.F files
-#=========================================
-set_property(SOURCE ${UNRES_MD_DFA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
-
-
-#========================================
-# Setting binary name
-#========================================
-if(UNRES_WITH_MPI)
- # binary with mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
-else(UNRES_WITH_MPI)
- # binary without mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
-endif(UNRES_WITH_MPI)
-
-#=========================================
-# cinfo.f workaround for cmake
-#=========================================
-# get the current date
-TODAY(DATE)
-# generate cinfo.f
-
-set(CINFO "${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 ")
-
-#FILE(APPEND ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-# CINFO_FORMAT(CPPFLAGS)
-#)
-# 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_DFA_SRCS ${UNRES_MD_DFA_SRC0} ${UNRES_MD_DFA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
-
-
-#=========================================
-# Build the binary
-#=========================================
-add_executable(UNRES_BIN-MD-DFA ${UNRES_MD_DFA_SRCS} )
-set_target_properties(UNRES_BIN-MD-DFA 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)
-if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_BIN-MD-DFA ${MPIF_LIBRARIES} )
-endif(UNRES_WITH_MPI)
-# link libxdrf.a
-#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD-DFA 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 ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
-"#!/bin/sh
-export POT=GB
-export PREFIX=ala10
-#-----------------------------------------------------------------------------
-UNRES_BIN=./${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
-")
-
-#
-# 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
-")
-
-
-# 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