X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2FCMakeLists.txt;h=6138673acf0b213f8d388a373a1432d96dffe243;hb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;hp=639a366f3846332f510908395b1ea5bf5e9c8a2a;hpb=43fd38cadfbe4659305fdd450cb851601dd6654c;p=unres.git

diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt
index 639a366..6138673 100644
--- a/source/unres/src_MIN/CMakeLists.txt
+++ b/source/unres/src_MIN/CMakeLists.txt
@@ -7,6 +7,7 @@ enable_language (Fortran)
 #================================
 # Set source file lists
 #================================
+# sources used with FFLAGS0
 set(UNRES_MIN_SRC0 
 	arcos.f
 	cartder.F 
@@ -14,7 +15,10 @@ set(UNRES_MIN_SRC0
 	chainbuild.F 
 	checkder_p.F 
 	convert.f 
+	djacob.f
 	econstr_local.F
+	gen_rand_conf.F
+  	geomout_min.F
 	initialize_p.F 
 	intcartderiv.F
 	intcor.f 
@@ -28,27 +32,33 @@ set(UNRES_MIN_SRC0
 	pinorm.f 
 	printmat.f 
 	randgens.f 
+	readrtns_min.F
 	rescode.f 
+	refsys.f
 	rmdd.f 
+	sc_move.F
 	sumsld.f 
 	timing.F
 	unres_min.F
 
 )
-
+# sources used with FFLAGS1
 set(UNRES_MIN_SRC1 
 	cored.f
 )
 
+# sources used with FFLAGS2
 set(UNRES_MIN_SRC2 
 	readpdb.F
 )
 
+# sources used with FFLAGS3
 set(UNRES_MIN_SRC3 
 	energy_p_new_barrier.F
 	gradient_p.F
 )
 
+# sources used with preprocesor flags (should also be listed above with FFLAGSX)
 set(UNRES_MIN_PP_SRC
 	bank.F 
 	cartder.F 
@@ -90,7 +100,7 @@ set(UNRES_MIN_PP_SRC
 	ran.f
 	rattle.F 
 	readpdb.F 
-	readrtns_CSA.F 
+	readrtns_min.F
 	regularize.F
 	rmdd.f 
 	rmsd.F 
@@ -110,17 +120,16 @@ set(UNRES_MIN_PP_SRC
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w" ) 
+  find_package (Threads)
+  set(FFLAGS0 "-g -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 " )
+  set(FFLAGS3 "-g -w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 " " ) 
-  set(FFLAGS1 "-g " ) 
-  set(FFLAGS2 " ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-O3" )
+  set(FFLAGS0 "-std=legacy -O " ) 
+  set(FFLAGS1 "-std=legacy -g -C" ) 
+  set(FFLAGS2 "-std=legacy -g -O0 ")
+  set(FFLAGS3 "-std=legacy -O3" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -130,7 +139,7 @@ set_property(SOURCE ${UNRES_MIN_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 set_property(SOURCE ${UNRES_MIM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 
 # set preprocesor flags   
-set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0" )
+set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   # Add ifort preprocessor flags
@@ -157,49 +166,59 @@ set_property(SOURCE ${UNRES_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe")
 
-#set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
+#========================================
+#  cinfo.f workaround for Cmake
+#========================================
+# get the current date  
+TODAY(DATE)
+# generate cinfo.f
+
+set(CINFO "${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(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'Version MINI energy and minimalization only'
+       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 MIN sources
 #=========================================
-set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC3} cinfo.f )
+set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC1} ${UNRES_MIN_SRC2} ${UNRES_MIN_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 
 #=========================================
 # Build the binary
 #=========================================
-add_executable(UNRES_BIN-MIN ${UNRES_MIN_SRCS} )
-set_target_properties(UNRES_BIN-MIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+add_executable(UNRES_MIN_BIN ${UNRES_MIN_SRCS} )
+set_target_properties(UNRES_MIN_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 
-#=========================================
-# TESTS 
-#=========================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  target_link_libraries (UNRES_MIN_BIN ${CMAKE_THREAD_LIBS_INIT})
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
-#-- 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 Path
 #=========================================
+install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM)
 
-#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)
-