fixed ctest/cmake files for src_MD build
authorDawid Jagiela <lightnir@chem.univ.gda.pl>
Mon, 7 May 2012 12:47:56 +0000 (14:47 +0200)
committerDawid Jagiela <lightnir@chem.univ.gda.pl>
Mon, 7 May 2012 12:47:56 +0000 (14:47 +0200)
CMakeLists.txt
CTestConfig.cmake [new file with mode: 0644]
source/CMakeLists.txt [deleted file]
source/unres/CMakeLists.txt [deleted file]
source/unres/src_MD/CMakeLists.txt
source/unres/src_MD/dihed_cons.F
source/unres/src_MD/readrtns.F
source/unres/src_MD/xdrf/CMakeLists.txt

index 8251b09..c084cff 100644 (file)
@@ -3,21 +3,63 @@
 #
 cmake_minimum_required(VERSION 2.8)
    
-project(unrespack Fortran C)
+project(UNRESPACK Fortran C)
+
 set(UNRES_MAJOR 3)
 set(UNRES_MINOR 1)
 set(UNRES_PATCH 0)
-set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH})
-  
+set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
+#======================================
+# CTest stuff
+#======================================
+
+include(CTest)
+enable_testing()
 # Set makefile verbose on
 set( CMAKE_VERBOSE_MAKEFILE 1 )
 
+#======================================
+# Fortran compilers stuff
+#======================================
+# Get the compiler name
+get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
+
+# Altough cmake enables you to set some compiler definitions it seems by default they are ignored.                 
+# This is a workaround to pass compiler definitions (preprocesor flags) to fortran compilers like ifort
+SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER>  ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+#set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+#add_definitions( ${CPPFLAGS} ) 
+
+   
+# 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)
+endif (NOT CMAKE_BUILD_TYPE)
+   
+#=======================================  
+# Set the varous build variables 
+#=======================================
+
+# 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" )
+endif (NOT UNRES_FF)
+
+# Use of MPI library (default ON)
+option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
+
+#=================================
 # MPI stuff
+#=================================
+
 if(MPIF_LOCAL_DIR)
-  find_library(MPIF_LIBRARY NAMES mpif77  NO_DEFAULT_PATH  PATHS  ${MPIF_LOCAL_DIR}/lib)
+  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 mpif77 PATHS 
+  find_library(MPIF_LIBRARY NAMES mpich PATHS 
        /users/local/mpi64/mpich-1.2.7p1/lib 
        /usr/lib
         /usr/local/lib
@@ -34,42 +76,29 @@ endif(MPIF_LOCAL_DIR)
 
 set( MPIF_LIBRARIES  ${MPIF_LIBRARY})
 
-if ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
+if ( MPIF_INCLUDE_DIRECTORIES )
   set( MPIF_FOUND TRUE )
   message("MPIF found")
-else ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
+else ( MPIF_INCLUDE_DIRECTORIES )
   set( MPIF_FOUND FALSE )
-  message("MPIF_ID: ${MPIF_INCLUDE_DIRECTORIES} MPIF_LIB: ${MPIF_LIBRARIES}")
-  message("MPIF not found")
-endif ( MPIF_INCLUDE_DIRECTORIES AND MPIF_LIBRARIES )
-# End OF MPI stuff
-
+  message("MPIF not found - disabling MPI compile flags ")
+  set ( UNRES_WITH_MPI "OFF")
+endif ( MPIF_INCLUDE_DIRECTORIES )
 
 if (MPIF_FOUND)
-  messege("MPI library "${MPIF_INCLUDE_DIRECTORIES} )
+  message("MPIF_LIBRARIES=${MPIF_LIBRARY}")
+  message("MPIF_INCLUDE_DIRECTORIES=${MPIF_INCLUDE_DIRECTORIES}" )
 endif(MPIF_FOUND) 
 
-SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER>  ${CMAKE_START_TEMP_FILE} <FLAGS> <DEFINES> -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+#=======================================
+#  Create diractories for build targets
+#=======================================
+execute_process(COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/bin/unres/MD )
+
+#=======================================
+# Add source files
+#=======================================     
+add_subdirectory(source/unres/src_MD)
 
-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} ) 
 
 
-enable_language (Fortran)
-   
-# 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)
-endif (NOT CMAKE_BUILD_TYPE)
-   
-  
-# Set the 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" )
-endif (NOT UNRES_FF)
-   
-add_subdirectory(source)
diff --git a/CTestConfig.cmake b/CTestConfig.cmake
new file mode 100644 (file)
index 0000000..9d71111
--- /dev/null
@@ -0,0 +1,12 @@
+SET(CTEST_PROJECT_NAME "UNRES")
+SET(CTEST_NIGHTLY_START_TIME "00:00:00 EST")
+
+IF(NOT DEFINED CTEST_DROP_METHOD)
+  SET(CTEST_DROP_METHOD "http")
+ENDIF(NOT DEFINED CTEST_DROP_METHOD)
+
+IF(CTEST_DROP_METHOD STREQUAL "http")
+  SET(CTEST_DROP_SITE "localhost")
+  SET(CTEST_DROP_LOCATION "/CDash/submit.php?project=UNRES")
+  SET(CTEST_TRIGGER_SITE "mmka.chem.univ.gda.pl")
+ENDIF(CTEST_DROP_METHOD STREQUAL "http")
diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
deleted file mode 100644 (file)
index 63e5054..0000000
+++ /dev/null
@@ -1,5 +0,0 @@
-#
-# CMake project file for UNRES
-#
-
-add_subdirectory(unres) 
diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
deleted file mode 100644 (file)
index 41e1c5a..0000000
+++ /dev/null
@@ -1,5 +0,0 @@
-#
-# CMake project file for UNRES
-#
-
-add_subdirectory(src_MD) 
index e3aa9a0..56c497d 100644 (file)
@@ -1,13 +1,17 @@
 #
-# 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
@@ -20,7 +24,6 @@ set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.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 
@@ -30,43 +33,208 @@ set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.
        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)
  
index 1fb6c53..e45405f 100644 (file)
@@ -23,7 +23,7 @@ cdr      call getenv_loc('SECPREDFIL',secpred)
 #elif (defined G77)
       open(isecpred,file=secpred,status='old')
 #else
-      open(isecpred,file=secpred,status='old',readonly)
+      open(isecpred,file=secpred,status='old',action='read')
 #endif
 C read secondary structure prediction from JPRED here!
 !      read(isecpred,'(A80)',err=100,end=100) line
index 6ce9ec3..684c376 100644 (file)
@@ -2080,38 +2080,38 @@ C Get parameter filenames and open the parameter files.
       open (isidep,file=sidename,status='old')
 #else
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
-     &  readonly)
+     &action='read')
        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
 C Get parameter filenames and open the parameter files.
       call getenv_loc('BONDPAR',bondname)
-      open (ibond,file=bondname,status='old',readonly)
+      open (ibond,file=bondname,status='old',action='read')
       call getenv_loc('THETPAR',thetname)
-      open (ithep,file=thetname,status='old',readonly)
+      open (ithep,file=thetname,status='old',action='read')
 #ifndef CRYST_THETA
       call getenv_loc('THETPARPDB',thetname_pdb)
       print *,"thetname_pdb ",thetname_pdb
-      open (ithep_pdb,file=thetname_pdb,status='old',readonly)
+      open (ithep_pdb,file=thetname_pdb,status='old',action='read')
       print *,ithep_pdb," opened"
 #endif
       call getenv_loc('ROTPAR',rotname)
-      open (irotam,file=rotname,status='old',readonly)
+      open (irotam,file=rotname,status='old',action='read')
 #ifndef CRYST_SC
       call getenv_loc('ROTPARPDB',rotname_pdb)
-      open (irotam_pdb,file=rotname_pdb,status='old',readonly)
+      open (irotam_pdb,file=rotname_pdb,status='old',action='read')
 #endif
       call getenv_loc('TORPAR',torname)
-      open (itorp,file=torname,status='old',readonly)
+      open (itorp,file=torname,status='old',action='read')
       call getenv_loc('TORDPAR',tordname)
-      open (itordp,file=tordname,status='old',readonly)
+      open (itordp,file=tordname,status='old',action='read')
       call getenv_loc('SCCORPAR',sccorname)
-      open (isccor,file=sccorname,status='old',readonly)
+      open (isccor,file=sccorname,status='old',action='read')
       call getenv_loc('FOURIER',fouriername)
-      open (ifourier,file=fouriername,status='old',readonly)
+      open (ifourier,file=fouriername,status='old',action='read')
       call getenv_loc('ELEPAR',elename)
-      open (ielep,file=elename,status='old',readonly)
+      open (ielep,file=elename,status='old',action='read')
       call getenv_loc('SIDEPAR',sidename)
-      open (isidep,file=sidename,status='old',readonly)
+      open (isidep,file=sidename,status='old',action='read')
 #endif
 #ifndef OLDSCP
 C
@@ -2126,7 +2126,7 @@ C
 #elif (defined G77)
       open (iscpp,file=scpname,status='old')
 #else
-      open (iscpp,file=scpname,status='old',readonly)
+      open (iscpp,file=scpname,status='old',action='read')
 #endif
 #endif
       call getenv_loc('PATTERN',patname)
@@ -2137,7 +2137,7 @@ C
 #elif (defined G77)
       open (icbase,file=patname,status='old')
 #else
-      open (icbase,file=patname,status='old',readonly)
+      open (icbase,file=patname,status='old',action='read')
 #endif
 #ifdef MPI
 C Open output file only for CG processes
index a715204..26baa36 100644 (file)
@@ -5,15 +5,15 @@
 # m4 macro processor 
 add_custom_command(
    OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c
-   COMMAND m4
+   COMMAND m4 
    ARGS ${CMAKE_CURRENT_SOURCE_DIR}/underscore.m4 ${CMAKE_CURRENT_SOURCE_DIR}/libxdrf.m4 > ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c
    VERBATIM
 )
 
 # add headers from current dir
 include_directories(${CMAKE_CURRENT_SOURCE_DIR})
-
 # compile the libxdrf library
-add_library(xdrf STATIC libxdrf.c ftocstr.c)
+add_library(xdrf STATIC ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.c ftocstr.c)
+set(UNRES_XDRFLIB ${CMAKE_CURRENT_BINARY_DIR}/libxdrf.a PARENT_SCOPE)
 
+#add_dependencies( ${UNRES_BIN} xdrf )