X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FCMakeLists.txt;h=8852d5f3a4eb6bebedf1ab7cd526b73f41d3e660;hb=94d31d7bcffc5412d9a88a0aef46b68349b60cf3;hp=3e466c263118c032d06834f63e1e8bac7162bb3f;hpb=3b823f7038cbe509b1926a2e7faefd3cde6f4b30;p=unres4.git

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 3e466c2..8852d5f 100644
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -8,60 +8,60 @@ enable_language (Fortran)
 # Set source file lists for different compilation flags
 #================================
 set(UNRES_MD_SRC0 
-	 data/names.f90
-	 data/io_units.f90
-	 data/calc_data.f90
-	 data/compare_data.f90
-	 data/control_data.f90
-	 data/CSA_data.f90
-	 data/energy_data.f90
-	 data/geometry_data.f90
-	 data/map_data.f90
-	 data/MCM_data.f90
-	 data/MD_data.f90
-	 data/MPI_data.f90
-	 data/REMD_data.f90
-	 data/comm_local.f90
-	 prng_32.f90
-	 math.f90
-	 random.f90
-	 geometry.f90
-	 io_base.f90
-	 energy.f90
-	 check_bond.f90
+	 data/names.F90
+	 data/io_units.F90
+	 data/calc_data.F90
+	 data/compare_data.F90
+	 data/control_data.F90
+	 data/CSA_data.F90
+	 data/energy_data.F90
+	 data/geometry_data.F90
+	 data/map_data.F90
+	 data/MCM_data.F90
+	 data/MD_data.F90
+	 data/MPI_data.F90
+	 data/REMD_data.F90
+	 data/comm_local.F90
+	 prng_32.F90
+	 math.F90
+	 random.F90
+	 geometry.F90
+	 io_base.F90
+	 energy.F90
+	 check_bond.F90
 	 control.F90
-	 MPI.f90
-	 regularize.f90
+	 MPI.F90
+	 regularize.F90
 	 compare.F90
-	 map.f90
-	 muca_md.f90
-	 MCM_MD.f90
-	 io.f90
-	 MREMD.f90
-	 CSA.f90
-	 unres.f90
-	 MD.f90
-	 REMD.f90
+	 map.F90
+	 muca_md.F90
+	 MCM_MD.F90
+	 io.F90
+	 MREMD.F90
+	 CSA.F90
+	 unres.F90
+	 MD.F90
+	 REMD.F90
 )
 
 if(UNRES_NEWGRAD)
  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} 
-       fdisy.f90 fdiag.f90 machpd.f90 
+       fdisy.F90 fdiag.F90 machpd.F90 
        quindibisectok.F90
        quindet2ok.F90)
 endif()
 
 set(UNRES_MD_SRC1
- 	data/minim_data.f90 
+ 	data/minim_data.F90 
 )
 
 set(UNRES_MD_SRC2
-	minim.f90
-	md_calc.f90 
+	minim.F90
+	md_calc.F90 
 )
 
 set(UNRES_MD_SRC3 
-	io_config.f90
+	io_config.F90
 )
 
 
@@ -70,9 +70,10 @@ 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 "-O3 -ip -fpp  -heap-arrays" ) 
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
+#  set(FFLAGS0 "-fpp -c -CB -g -ip " ) 
+  set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays -mcmodel=medium" ) 
+#  set(FFLAGS0 "-O0 -CB -CA -g" )
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")
   set(FFLAGS3 "-fpp -c -g -O0 " )
@@ -110,6 +111,10 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )
+
 
 #=========================================
 #  Settings for 4P force field
@@ -143,7 +148,7 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   set(CPPFLAGS "${CPPFLAGS} -DG77")
-elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
   set(CPPFLAGS "${CPPFLAGS} -DPGI")
   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
@@ -184,15 +189,15 @@ else(UNRES_WITH_MPI)
 endif(UNRES_WITH_MPI)  
 
 #=========================================
-# cinfo.f90 workaround for cmake
+# cinfo.F90 workaround for cmake
 #=========================================
 # get the current date  
 TODAY(DATE)
-# generate cinfo.f90
+# generate cinfo.F90
 
-set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
 FILE(WRITE ${CINFO}
-"! CMake generated file cinfo.f90
+"! CMake generated file cinfo.F90
        subroutine cinfo
        use io_units
        write(iout,*)'++++ Compile info ++++'
@@ -213,12 +218,12 @@ FILE(APPEND ${CINFO}
        end ")
 
 # add include path
-set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 
 #=========================================
 # Set full unres MD sources
 #=========================================
-set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
+set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 
 #=========================================