Fixed a MAJOR error in WHAM; energies were computed inconsistently

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

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index d30f322..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
@@ -42,7 +42,7 @@ set(UNRES_WHAM_SRC0
        timing.F
        wham_calc1.F
         readrtns_compar.F
-       readpdb.f
+       readpdb.F
        fitsq.f 
        contact.f
        elecont.f
@@ -60,6 +60,7 @@ set(UNRES_WHAM_SRC0
        proc_cont.f
        define_pairs.f
        mysort.f
+       dfa.F
 )
 
 set(UNRES_WHAM_PP_SRC
@@ -98,7 +99,7 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   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" )   
+  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -106,7 +107,7 @@ 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} )