restoring read2sigma code after wrong merge

[unres.git] / source / wham / src / CMakeLists.txt

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index c929a44..540872a 100644 (file)
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -21,7 +21,7 @@ set(UNRES_WHAM_SRC0
        arcos.f
        cartder.f
        cartprint.f
-       chainbuild.f
+       chainbuild.F
        geomout.F
        gnmr1.f
        icant.f
@@ -37,11 +37,12 @@ set(UNRES_WHAM_SRC0
        rescode.f
        setup_var.f
        slices.F
+       ssMD.F
        store_parm.F
        timing.F
        wham_calc1.F
         readrtns_compar.F
-       readpdb.f
+       readpdb.F
        fitsq.f 
        contact.f
        elecont.f
@@ -59,6 +60,7 @@ set(UNRES_WHAM_SRC0
        proc_cont.f
        define_pairs.f
        mysort.f
+       dfa.F
 )
 
 set(UNRES_WHAM_PP_SRC
@@ -79,6 +81,7 @@ set(UNRES_WHAM_PP_SRC
        readrtns_compar.F
        readrtns.F
        slices.F
+       ssMD.F
        store_parm.F
        timing.F
        wham_calc1.F
@@ -94,7 +97,9 @@ set(UNRES_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+else ()
+  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -102,16 +107,33 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 # Add MPI compiler flags
 #=========================================
 if(UNRES_WITH_MPI)
-  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
-# WHAM preprocesor flags
+#  Settings for GAB force field
+#=========================================
+
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
+
+#=========================================
+#  Settings for E0LL2Y force field
 #=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+
+#=========================================
+# Additional flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ") 
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
 #=========================================
 # System specific flags
@@ -161,25 +183,32 @@ set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get current date
+# get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${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}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'MD Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${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}" )