X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FCMakeLists.txt;fp=source%2Funres%2Fsrc_CSA_DiL%2FCMakeLists.txt;h=0000000000000000000000000000000000000000;hp=04fb4bba1ce5f5832dd67ffb68e7f428a9fbb297;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/source/unres/src_CSA_DiL/CMakeLists.txt b/source/unres/src_CSA_DiL/CMakeLists.txt
deleted file mode 100644
index 04fb4bb..0000000
--- a/source/unres/src_CSA_DiL/CMakeLists.txt
+++ /dev/null
@@ -1,327 +0,0 @@
-#
-# CMake project file for UNRES CSA DiL version
-# 
-
-enable_language (Fortran)
-
-#================================
-# Set source file lists
-#================================
-set(UNRES_CSA_DiL_SRC0 
-	arcos.f
-	banach.f
-	bank.F
-	cartder.F
-	cartprint.f
-	chainbuild.F
-	checkder_p.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
-	refsys.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_DiL_SRC3 energy_p_new_barrier.F gradient_p.F )
-
-set(UNRES_CSA_DiL_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
-	newconf.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
-) 
-
-
-#================================================
-# 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 "-std=legacy -cpp -c -I. ") 
-  set(FFLAGS1 "-std=legacy -cpp -c -g -I. " ) 
-  set(FFLAGS2 "-std=legacy -cpp -c -I. ")
-  set(FFLAGS3 "-std=legacy -cpp -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_CSA_DiL_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
-
-#=========================================
-# Settings for CSA force fields 
-#=========================================
-
-if(UNRES_CSA_FF STREQUAL "CASP3" )
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" )
-elseif(UNRES_CSA_FF STREQUAL "ALPHA")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "BETA")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "CASP5")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "3P")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "4P")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-endif(UNRES_CSA_FF STREQUAL "CASP3")
-
-#=========================================
-# System specific flags
-#=========================================
-if(${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 "${CPPFLAGS} -DG77") 
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-#=========================================
-# Add MPI preprocessor flags
-#=========================================
-set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
-
-# Apply preprocesor flags to *.F files
-set_property(SOURCE ${UNRES_CSA_DiL_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
-
-
-#========================================
-#  Setting binary name
-#========================================
-set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}_DiL.exe")
-
-#=========================================
-# cinfo.f workaround for CMake
-#=========================================
-# get the current date  
-TODAY(DATE)
-# generate cinfo.f
-
-set(CINFO "${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 ")
-
-## set include path
-set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
-
-#=========================================
-# Set full unres CSA sources
-#=========================================
-set(UNRES_CSA_DiL_SRCS ${UNRES_CSA_DiL_SRC0} ${UNRES_CSA_DiL_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
-
-#=========================================
-# Build the binary
-#=========================================
-add_executable(UNRES_BIN-CSA-DIL ${UNRES_CSA_DiL_SRCS} )
-set_target_properties(UNRES_BIN-CSA-DIL 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)  
-target_link_libraries( UNRES_BIN-CSA-DIL ${MPIF_LIBRARIES} )
-# link libxdrf.a 
-#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)
-