Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / wham / CMakeLists.txt

diff --git a/source/wham/CMakeLists.txt b/source/wham/CMakeLists.txt
index dd0cb28..803755a 100644 (file)
--- a/source/wham/CMakeLists.txt
+++ b/source/wham/CMakeLists.txt
@@ -10,39 +10,39 @@ enable_language (Fortran)
 
 # dummy library for automatic dependency
 set(UNRES_WHAM_SRC_DATA
-       wham_data.f90 
-       w_compar_data.f90
-       w_comm_local.f90
+       wham_data.F90 
+       w_compar_data.F90
+       w_comm_local.F90
 )
 set(UNRES_WHAM_SRC0 
- ../unres/data/names.f90
- ../unres/data/io_units.f90
- ../unres/data/calc_data.f90
- ../unres/data/compare_data.f90
- ../unres/data/control_data.f90
- ../unres/data/CSA_data.f90
- ../unres/data/energy_data.f90
- ../unres/data/geometry_data.f90
- ../unres/data/MCM_data.f90
- ../unres/data/MD_data.f90
- ../unres/data/minim_data.f90
- ../unres/data/MPI_data.f90
- ../unres/data/comm_local.f90
- ../unres/math.f90
- ../unres/geometry.f90
- ../unres/io_base.f90
- ../unres/energy.f90
+ ../unres/data/names.F90
+ ../unres/data/io_units.F90
+ ../unres/data/calc_data.F90
+ ../unres/data/compare_data.F90
+ ../unres/data/control_data.F90
+ ../unres/data/CSA_data.F90
+ ../unres/data/energy_data.F90
+ ../unres/data/geometry_data.F90
+ ../unres/data/MCM_data.F90
+ ../unres/data/MD_data.F90
+ ../unres/data/minim_data.F90
+ ../unres/data/MPI_data.F90
+ ../unres/data/comm_local.F90
+ ../unres/math.F90
+ ../unres/geometry.F90
+ ../unres/io_base.F90
+ ../unres/energy.F90
  ../unres/control.F90
- ../unres/io_config.f90
- ../unres/regularize.f90
+ ../unres/io_config.F90
+ ../unres/regularize.F90
  ../unres/compare.F90
- io_database.f90
- io_wham.f90
- conform_compar.f90
- enecalc.f90
- wham_calc.f90
- work_partition.f90
- wham.f90
+ io_database.F90
+ io_wham.F90
+ conform_compar.F90
+ enecalc.F90
+ wham_calc.F90
+ work_partition.F90
+ wham.F90
 )
 
 
@@ -50,12 +50,12 @@ set(UNRES_WHAM_SRC0
 # Set compiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set (CMAKE_Fortran_FLAGS_RELEASE " ")
-  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
-  set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel " ) 
+  set (CMAKE_Fortran_FLAGS_RELEASE " -CB -g")
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
+  set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel  " ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-fpp -std=legacy -mcmodel=medium -g ")
-elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
   set(FFLAGS0 "-fpp -mcmodel=medium -Mlarge_arrays ")
 else ()
   set(FFLAGS0 "-fpp -g -mcmodel=medium " )
@@ -86,6 +86,9 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
@@ -117,7 +120,7 @@ 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_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
@@ -154,9 +157,9 @@ set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 TODAY(DATE)
 # generate cinfo.f
 
-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 ++++'
@@ -177,13 +180,13 @@ FILE(APPEND ${CINFO}
        end ")
 
 # set include path
-set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_FLAGS "-D${CPPFLAGS}")
 
 #=========================================
 # Set full unres CSA sources
 #=========================================
-set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
+set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 
 #=========================================
 # Build the binary