X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=29d0fe18110b5bab2712f9f85b23d75adf979c1a;hb=011527c812bc7565286683042533a07bc550e130;hp=e3aa9a0086261616f68ce9a2dda30c6df78bc538;hpb=2a7068fbf70afd77575a4971eb5206f2dca9ee50;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index e3aa9a0..29d0fe1 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -1,72 +1,396 @@
 #
-# CMake project file for UNRES
-#
+# CMake project file for UNRES with MD for single chains
+# 
 
 enable_language (Fortran)
 
-# xdrf library 
-add_subdirectory(xdrf)
-
-# Set sources
-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
-	misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
-	minimize_p.F sumsld.f cored.f rmdd.f geomout.F readpdb.F regularize.F
-	thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f
-	check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F
-	minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F 
-	local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.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 
-	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 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 ) 
-
-# 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 source file lists
+#================================
+set(UNRES_MD_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 
+	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 
+	prng_32.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
+	ssMD.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 
+	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 
+	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 
+	proc_proc.c 
+) 
+
+#================================================
+# 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 "-std=legacy -I. " ) 
+  set(FFLAGS1 "-std=legacy -g -I. " ) 
+  set(FFLAGS2 "-std=legacy -I. ")
+  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS3 "-std=legacy -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
+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_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" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
 
-if(UNRES_FF STREQUAL "GAB")
-# GAB forcefield compile Conditions 
+#=========================================
+# 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")
-# 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> ${CMAKE_END_TEMP_FILE}")
-#  set_property(SOURCE readrtns.F PROPERTY COMPILE_DEFINITIONS "-DMPI"  )  
-# Set output binary 
-  set(UNRES_BIN "unres_ifort_MPICH_GAB.exe" )
+  # Add ifort preprocessor flags
+  set(CPPFLAGS "${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 "${CPPFLAGS} -DMP -DMPI") 
+endif(UNRES_WITH_MPI)
+
+#=========================================
+# Add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+  set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+#=========================================
+# Apply preprocesor flags to *.F files
+#=========================================
+set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+
+
+#========================================
+#  Setting binary name
+#========================================
+if(UNRES_WITH_MPI) 
+  # binary with mpi
+  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+else(UNRES_WITH_MPI)
+  # binary without mpi
+  set(UNRES_BIN "unresMD_${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 ")
+
+# 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_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
+
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)  
+if(UNRES_WITH_MPI)
+  target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a 
+#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
+target_link_libraries( UNRES_BIN-MD xdrf )
+
+#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) 
+
+#=========================================
+# 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 ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=ala10
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/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/sccor_pdb_shelly.dat
+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)
+
 
-else(UNRES_FF strequal "E0LL2Y")
-  set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 )
-endif()
+  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "" )
-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 )
+endif(NOT UNRES_WITH_MPI)