X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=63fa1fedbc026063e6460819eda1fd084aea548f;hb=c1edc3c957039d1cc72d2bd659219a6439eda8e2;hp=243626097896f38a2c9e7c27ad216173a683aeb0;hpb=bf1dcde144c269e866b2805b09a85eb3945b6dc8;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 2436260..63fa1fe 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -21,17 +21,16 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	icant.f
 	initialize_p.F
 	intcor.f
-	int_from_cart1.f
+	int_from_cart1.F
 	main_clust.F
 	matmult.f
 	misc.f
 	noyes.f
 	parmread.F
 	pinorm.f
-	printmat.f
 	probabl.F
 	read_coords.F
-	readpdb.f
+	readpdb.F
 	readrtns.F
 	rescode.f
 	setup_var.f
@@ -41,6 +40,8 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	track.F
 	wrtclust.f
 	work_partition.F
+	dfa.F
+	printmat.f
 )
 
 set(UNRES_CLUSTER_WHAM_PP_SRC
@@ -67,12 +68,10 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 else ()
-  set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-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 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
@@ -138,35 +137,149 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.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_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )  
 
+
+
 #=========================================
 # Set full unres CLUSTER sources
 #=========================================
-set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
+
+
 
 #=========================================
 # Build the binary
 #=========================================
 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
-set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
 #=========================================
 # Link libraries
 #=========================================
-# link MPI libraries
+# link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
+  target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
 
 #=========================================
-# Install Path
+# 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
 #=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+#  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)