X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-NEWSC%2FCMakeLists.txt;fp=source%2Fwham%2Fsrc-NEWSC%2FCMakeLists.txt;h=aca8eb4e8e48ee4eadccca59c2c2c0bc36e04777;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git

diff --git a/source/wham/src-NEWSC/CMakeLists.txt b/source/wham/src-NEWSC/CMakeLists.txt
new file mode 100755
index 0000000..aca8eb4
--- /dev/null
+++ b/source/wham/src-NEWSC/CMakeLists.txt
@@ -0,0 +1,298 @@
+#
+# CMake project file for WHAM single chain version 
+# 
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_WHAM_SRC0 
+	wham_multparm.F
+	bxread.F
+	xread.F
+	cxread.F
+	enecalc1.F 
+	energy_p_new.F
+	initialize_p.F
+	molread_zs.F
+	openunits.F
+	readrtns.F
+	arcos.f
+	cartder.f
+	cartprint.f
+	chainbuild.f
+	geomout.F
+	gnmr1.f
+	icant.f
+	intcor.f
+	int_from_cart.f
+	make_ensemble1.F
+	matmult.f
+	misc.f
+	mygetenv.F
+	parmread.F
+	pinorm.f
+	printmat.f
+	rescode.f
+	setup_var.f
+	slices.F
+	store_parm.F
+	timing.F
+	wham_calc1.F
+        readrtns_compar.F
+	readpdb.f
+	fitsq.f 
+	contact.f
+	elecont.f
+	contfunc.f
+	cont_frag.f
+	conf_compar.F
+	match_contact.f
+	angnorm.f
+	odlodc.f
+	promienie.f
+	qwolynes.f
+	read_ref_str.F
+	rmscalc.f
+	secondary.f
+	proc_cont.f
+	define_pairs.f
+	mysort.f
+)
+
+set(UNRES_WHAM_PP_SRC
+	bxread.F
+	chainbuild.F
+	conf_compar.F
+	cxread.F
+	enecalc1.F
+	energy_p_new.F
+	geomout.F
+	initialize_p.F
+	make_ensemble1.F
+	molread_zs.F
+	mygetenv.F
+	openunits.F
+	parmread.F
+	read_ref_str.F
+	readrtns_compar.F
+	readrtns.F
+	slices.F
+	store_parm.F
+	timing.F
+	wham_calc1.F
+	wham_multparm.F
+	xread.F
+	proc_proc.c
+) 
+
+
+#================================================
+# Set comipiler flags for different sourcefiles  
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#=========================================
+# Add MPI compiler flags
+#=========================================
+if(UNRES_WITH_MPI)
+  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+
+#=========================================
+# WHAM preprocesor flags
+#=========================================
+
+set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+
+#=========================================
+# System specific flags
+#=========================================
+if(${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} -DMPI") 
+
+#=========================================
+# 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_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+
+
+#========================================
+#  Setting binary name
+#========================================
+set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.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_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
+set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_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_WHAM_BIN ${MPIF_LIBRARIES} )
+# link libxdrf.a 
+target_link_libraries( UNRES_WHAM_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)