#
-# CMake project file for UNRES
-#
+# CMake project file for UNRES with MD for single chains
+#
enable_language (Fortran)
-# xdrf library
+#================================
+# build the xdrf library
+#================================
add_subdirectory(xdrf)
-# Set sources
+#================================
+# 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
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
rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F
unres.F )
-# Set compiler flags for different sourcefiles
-set(FFLAGS0 "-O3 -ip -w -I${MPIF_INCLUDE_DIRECTORIES}" )
-set(FFLAGS1 "-c -w -g -d2 -CA -CB -I${MPIF_INCLUDE_DIRECTORIES}" )
-set(FFLAGS2 "-c -w -g -00 -I${MPIF_INCLUDE_DIRECTORIES} ")
-set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report -I${MPIF_INCLUDE_DIRECTORIES}" )
-set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+#================================================
+# Set comipiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(FFLAGS0 "-c -ip -w" )
+ set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
+ set(FFLAGS2 "-c -w -g -00 ")
+ #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+ set(FFLAGS3 "-c -w -ipo " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-c -I. " )
+ set(FFLAGS1 "-c -g -I. " )
+ set(FFLAGS2 "-c -I. ")
+ #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+ set(FFLAGS3 "-c -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+ set(FFLAGS0 "${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_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
-# Compile code
+#=========================================
+# Settings for GAB force field
+#=========================================
+if(UNRES_FF STREQUAL "GAB" )
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-if(UNRES_FF STREQUAL "GAB")
-# GAB forcefield compile Conditions
+ if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ # Add gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-if (Fortran_COMPILER_NAME STREQUAL "ifort")
-# do ifort specific stuff
-# set preprocesor flags
- set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-# Apply them to *.F sources
-#add_definitions( ${CPPFLAGS} )
-
-#SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> -DLINUX -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
-# set_property(SOURCE readrtns.F PROPERTY COMPILE_DEFINITIONS "-DMPI" )
-# Set output binary
- set(UNRES_BIN "unres_ifort_MPICH_GAB.exe" )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+#=========================================
+# Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_FF STREQUAL "E0LL2Y")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+
+ if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+endif(UNRES_FF STREQUAL "GAB")
+
+# 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_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
-else(UNRES_FF strequal "E0LL2Y")
- set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 )
-endif()
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "" )
+#========================================
+# Setting binary name
+#========================================
+if(UNRES_WITH_MPI)
+ # binary with mpi
+ set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+else(UNRES_WITH_MPI)
+ # binary without mpi
+ set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+endif(UNRES_WITH_MPI)
+
+#=========================================
+# cinfo.f stupid workaround for cmake
+# - shame on me ]:)
+#=========================================
+set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
add_executable(compinfo compinfo.c)
-add_custom_command(OUTPUT cinfo.f COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true )
-#set_property(TARGET ${UNRES_BIN} PROPERTY COMPILE_DEFINITIONS MPI )
-add_executable(${UNRES_BIN} ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} cinfo.f )
+set(UNRES_CINFO_DIR "${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} )
+
+#=========================================
+# Set full unres MD sources
+#=========================================
+set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
+
+
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
+#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)
+if(UNRES_WITH_MPI)
+ target_link_libraries( ${UNRES_BIN} ${MPIF_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a
+#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
+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