X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FCMakeLists.txt;h=e5aad58f9b38891a408da3e58feb59c03b8794f5;hb=799361a49f56aa9f841f318229c0dacf4fa7ac3c;hp=7c7359c1f99393fcbf6381b23b6ebf883e0aa34f;hpb=513f5fb9e31afc4a12d8ae2d113f7677ef057892;p=unres4.git

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 7c7359c..e5aad58 100644
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -29,10 +29,10 @@ set(UNRES_MD_SRC0
 	 io_base.f90
 	 energy.f90
 	 check_bond.f90
-	 control.f90
+	 control.F90
 	 MPI.f90
 	 regularize.f90
-	 compare.f90
+	 compare.F90
 	 map.f90
 	 muca_md.f90
 	 MCM_MD.f90
@@ -44,6 +44,13 @@ set(UNRES_MD_SRC0
 	 REMD.f90
 )
 
+if(UNRES_NEWGRAD)
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} 
+       fdisy.f90 fdiag.f90 machpd.f90 
+       quindibisectok.F90
+       quindet2ok.F90)
+endif()
+
 set(UNRES_MD_SRC1
  	data/minim_data.f90 
 )
@@ -64,7 +71,8 @@ set(UNRES_MD_SRC3
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
-  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
+#  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
+  set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays" ) 
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")
   set(FFLAGS3 "-fpp -c -g -O0 " )
@@ -110,6 +118,11 @@ 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_NEWGRAD)
+ set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
+endif()
+
+
 #=========================================
 # System specific flags
 #=========================================
@@ -156,10 +169,18 @@ endif (architektura STREQUAL "64")
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  if(UNRES_NEWGRAD)
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
+  else()
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  endif()
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  if(UNRES_NEWGRAD)
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
+  else()
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  endif()
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -203,9 +224,9 @@ set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 #=========================================
 # 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_executable(UNRES_BIN ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
 
 #=========================================
@@ -214,16 +235,16 @@ set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINAR
 # link MPI library (libmpich.a)  
 
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
+  target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD xdrf )
+target_link_libraries( UNRES_BIN xdrf )
 
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}) 
+install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) 
 
 #=========================================
 # TESTS