From 956b6f4cdb70d03f3a732f774a9242872745f4b9 Mon Sep 17 00:00:00 2001 From: Dawid Jagiela Date: Fri, 11 May 2012 23:52:22 +0200 Subject: [PATCH] added/modified CMake files for all subdirs in source/unres + junkfiles cleanup --- CMakeLists.txt | 64 +++-- source/unres/src_CSA/CMakeLists.txt | 189 +++++++++----- source/unres/src_CSA/compinfo.c | 6 +- source/unres/src_MD-M/CMakeLists.txt | 50 ++-- source/unres/src_MD/CMakeLists.txt | 52 ++-- source/wham/src/.readrtns.F.swp | Bin 36864 -> 0 bytes source/wham/src/compinfo | Bin 10035 -> 0 bytes source/wham/src/err | 471 ---------------------------------- source/wham/src/log | 17 -- source/wham/src/tmptmp | 1 - 10 files changed, 240 insertions(+), 610 deletions(-) delete mode 100644 examples/unres/MD/ff_gab/fort.28 delete mode 100644 source/unres/src_CSA/cinfo.f.new delete mode 100644 source/wham/src/.readrtns.F.swp delete mode 100755 source/wham/src/compinfo delete mode 100644 source/wham/src/err delete mode 100644 source/wham/src/log delete mode 100644 source/wham/src/tmptmp diff --git a/CMakeLists.txt b/CMakeLists.txt index b959f48..e9cf242 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -35,7 +35,8 @@ SET(CMAKE_Fortran_COMPILE_OBJECT " ${CMAKE_START_TEMP_F # make sure that the default is a RELEASE if (NOT CMAKE_BUILD_TYPE) - set (CMAKE_BUILD_TYPE RELEASE CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) + set (CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: None Debug Release." FORCE) + set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "None" "Debug" "Release" ) endif (NOT CMAKE_BUILD_TYPE) #======================================= @@ -44,31 +45,49 @@ endif (NOT CMAKE_BUILD_TYPE) # Set force field if (NOT UNRES_FF) - set(UNRES_FF "GAB" "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) - #message ( "Please set the Force field (UNRES_FF) to : GAB, 0ELE" ) + set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) + set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") endif (NOT UNRES_FF) +# Set CSA version force field +if (NOT UNRES_CSA_FF) + set(UNRES_CSA_FF "4P" CACHE STRING "Choose the CSA version force field, options are: CASP3 ALPHA BETA ALPHABETA CASP5 3P 4P" ) + set_property(CACHE UNRES_CSA_FF PROPERTY STRINGS "CASP3" "ALPHA" "BETA" "ALPHABETA" "CASP5" "3P" "4P" ) +endif (NOT UNRES_CSA_FF) + # Use of MPI library (default ON) option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON ) + +# Piasek cluster devel stuff +option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF ) + + #================================= # MPI stuff #================================= # Note for the future - use finde package to get MPI -#find_package(MPI) +find_package(MPI) + +#if(MPI_LIBRARY) + +#MPI_INCLUDE_PATH + if(MPIF_LOCAL_DIR) find_library(MPIF_LIBRARY NAMES libmpich.a NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/lib) find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h NO_DEFAULT_PATH PATHS ${MPIF_LOCAL_DIR}/include ) else(MPIF_LOCAL_DIR) - find_library(MPIF_LIBRARY NAMES mpich PATHS + find_library(MPIF_LIBRARY NAMES mpich mpi PATHS + ${MPI_LIBRARY} /users/local/mpi64/mpich-1.2.7p1/lib /usr/lib /usr/local/lib /usr/local/mpi/lib ) find_path( MPIF_INCLUDE_DIRECTORIES NAMES mpif.h PATHS + ${MPI_INCLUDE_PATH} /users/local/mpi64/mpich-1.2.7p1/include /usr/include /usr/local/include @@ -81,10 +100,10 @@ set( MPIF_LIBRARIES ${MPIF_LIBRARY}) if ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND TRUE ) - message("MPIF found") + message("MPI found") else ( MPIF_INCLUDE_DIRECTORIES ) set( MPIF_FOUND FALSE ) - message("MPIF not found - disabling MPI compile flags ") + message("MPI not found - disabling MPI compile flags ") set ( UNRES_WITH_MPI "OFF") endif ( MPIF_INCLUDE_DIRECTORIES ) @@ -117,20 +136,29 @@ message("Detected ${architektura}-bit architecture") # Add source files #======================================= -if(UNRES_WITH_MPI EQUAL "ON") - # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje - if (Fortran_COMPILER_NAME STREQUAL "ifort") + +if(UNRES_NA_MMCE EQUAL "ON") + + if(UNRES_WITH_MPI EQUAL "ON") + # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje + if (Fortran_COMPILER_NAME STREQUAL "ifort") + add_subdirectory(source/unres/src_MD) + add_subdirectory(source/unres/src_MD-M) + add_subdirectory(source/unres/src_CSA) + endif (Fortran_COMPILER_NAME STREQUAL "ifort") + else() add_subdirectory(source/unres/src_MD) - add_subdirectory(source/unres/src_MD-M) -# add_subdirectory(source/unres/src_CSA) - endif (Fortran_COMPILER_NAME STREQUAL "ifort") + # src_MD-M doesn't work yet witout MPI + # add_subdirectory(source/unres/src_MD-M) + endif() + add_subdirectory(source/unres/src_MIN) else() - add_subdirectory(source/unres/src_MD) - # src_MD-M doesn't work yet witout MPI - # add_subdirectory(source/unres/src_MD-M) -endif() + add_subdirectory(source/unres/src_MD) + add_subdirectory(source/unres/src_MD-M) + add_subdirectory(source/unres/src_MIN) + add_subdirectory(source/unres/src_CSA) -add_subdirectory(source/unres/src_MIN) +endif(UNRES_NA_MMCE EQUAL "ON") diff --git a/examples/unres/MD/ff_gab/fort.28 b/examples/unres/MD/ff_gab/fort.28 deleted file mode 100644 index e69de29..0000000 diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index f7609d5..85e8ca5 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -7,25 +7,96 @@ enable_language (Fortran) #================================ # Set source file lists #================================ -set(UNRES_CSA_SRC0 unres_csa.F arcos.f cartprint.f chainbuild.F convert.f - initialize_p.F matmult.f parmread.F gen_rand_conf.F - printmat.f pinorm.f randgens.f rescode.f intcor.f timing.F - misc.f intlocal.f cartder.F checkder_p.F econstr_local.F - minimize_p.F sumsld.f cored.f rmdd.f readpdb.F - fitsq.f - contact.f djacob.f - MP.F prng_32.F banach.f rmsd.F elecont.f sc_move.F - local_move.f intcartderiv.F - int_to_cart.f test.F ) +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 cartder.F chainbuild.F checkder_p.F econstr_local.F - energy_p_new_barrier.F gen_rand_conf.F - gradient_p.F initialize_p.F intcartderiv.F - minimize_p.F MP.F parmread.F prng_32.F q_measure1.F q_measure3.F - readpdb.F rmsd.F sc_move.F test.F timing.F - unresi_csa.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 + 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 +) #================================================ @@ -54,47 +125,57 @@ if(UNRES_WITH_MPI) set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}") endif(UNRES_WITH_MPI) -set_property(SOURCE ${UNRES_CSA_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_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 ${FFLAGS3} ) #========================================= -# Settings for GAB force field +# Settings for CSA force fields #========================================= -if(UNRES_FF STREQUAL "GAB" ) - # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - elseif (Fortran_COMPILER_NAME STREQUAL "f95") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") +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") #========================================= -# Settings for E0LL2Y force field +# System specific flags #========================================= -elseif(UNRES_FF STREQUAL "E0LL2Y") - # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= +# Compiler specific flags +#========================================= -endif(UNRES_FF STREQUAL "GAB") +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) +#========================================= +set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") # Apply preprocesor flags to *.F files set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) @@ -103,13 +184,7 @@ set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== # Setting binary name #======================================== -if(UNRES_WITH_MPI) - # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") -else(UNRES_WITH_MPI) - # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") -endif(UNRES_WITH_MPI) +set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe") #========================================= # cinfo.f stupid workaround for cmake @@ -124,16 +199,14 @@ 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 ) + DEPENDS compinfo-csa ) set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= -# Set full unres MD sources +# Set full unres CSA sources #========================================= set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) - - #========================================= # Build the binary #========================================= @@ -147,9 +220,7 @@ set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN}) # Link libraries #========================================= # link MPI library (libmpich.a) -if(UNRES_WITH_MPI) - target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} ) -endif(UNRES_WITH_MPI) +target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} ) # link libxdrf.a #target_link_libraries( ${UNRES_BIN} xdrf ) diff --git a/source/unres/src_CSA/cinfo.f.new b/source/unres/src_CSA/cinfo.f.new deleted file mode 100644 index e69de29..0000000 diff --git a/source/unres/src_CSA/compinfo.c b/source/unres/src_CSA/compinfo.c index 813cf31..177dbd3 100644 --- a/source/unres/src_CSA/compinfo.c +++ b/source/unres/src_CSA/compinfo.c @@ -26,17 +26,19 @@ fprintf(out," write(iout,*)'++++ Compile info ++++'\n"); fprintf(out," write(iout,*)'Version %d.%-d build %d'\n",iv1,iv2,iv3); uname(&Name); time(&Tp); -system("rm tmptmp; whoami > tmptmp"); +system("whoami > tmptmp"); in1=fopen("tmptmp","r"); fscanf(in1,"%s",buf1); fclose(in1); +system("rm tmptmp"); p1=ctime(&Tp); p1[strlen(p1)-1]='\0'; fprintf(out," write(iout,*)'compiled %s'\n",p1); fprintf(out," write(iout,*)'compiled by %s@%s'\n",buf1,Name.nodename); fprintf(out," write(iout,*)'OS name: %s '\n",Name.sysname); fprintf(out," write(iout,*)'OS release: %s '\n",Name.release); -fprintf(out," write(iout,*)'OS version: %s '\n",Name.version); +fprintf(out," write(iout,*)'OS version:',\n"); +fprintf(out," & ' %s '\n",Name.version); fprintf(out," write(iout,*)'flags:'\n"); in1=fopen("Makefile","r"); while(fgets(buf,498,in1) != NULL) diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index e00a115..9b77dab 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -190,36 +190,46 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= -if(UNRES_FF STREQUAL "GAB" ) +if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - elseif (Fortran_COMPILER_NAME STREQUAL "f95") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) #========================================= # Settings for E0LL2Y force field #========================================= -elseif(UNRES_FF STREQUAL "E0LL2Y") +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +endif(UNRES_MD_FF STREQUAL "GAB") - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") -endif(UNRES_FF STREQUAL "GAB") +#========================================= +# System specific flags +#========================================= +if(${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) diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 95a7a06..30b3e71 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -31,7 +31,7 @@ set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons. 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 prng_32.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 ) + unres.F proc_proc.c ) #================================================ @@ -68,36 +68,43 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= -if(UNRES_FF STREQUAL "GAB" ) +if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - elseif (Fortran_COMPILER_NAME STREQUAL "f95") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - # Add gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) #========================================= # Settings for E0LL2Y force field #========================================= -elseif(UNRES_FF STREQUAL "E0LL2Y") +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +endif(UNRES_MD_FF STREQUAL "GAB") - if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") - endif (Fortran_COMPILER_NAME STREQUAL "ifort") +#========================================= +# System specific flags +#========================================= +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") -endif(UNRES_FF STREQUAL "GAB") +#========================================= +# 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) @@ -139,7 +146,6 @@ set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) - #========================================= # Build the binary #========================================= @@ -148,6 +154,7 @@ set_target_properties(UNRES_BIN-MD 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 #========================================= @@ -242,5 +249,6 @@ if(NOT UNRES_WITH_MPI) add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + endif(NOT UNRES_WITH_MPI) diff --git a/source/wham/src/.readrtns.F.swp b/source/wham/src/.readrtns.F.swp deleted file mode 100644 index ae0379b84236dedd1a7b6b17790aaae4b858d44e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 36864 zcmeI533OyxS;wohbkbP|ltq-on;Mu@rC(Q9(!h7XDNq3UjnBxhRs+Z2| z)RL~MOlO8g5JVJE6h;t~1A?e19F#?nML+}(i^`_RA_&TUP(%2SSPxb^hR+@a;eH78%JH7fPg$=#IFP1EH-mjhSJf%Me$ z5$oFcb@%^~o3FNrZoV!Dx*X_opv!?S2f7^Sa-hqBE(f|CxQ}vRvk@DJ{kJ5(hrbuW 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