cmake -DUNRES_DFA to switch on DFA in unres

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 699a92a..821c630 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -133,6 +133,7 @@ option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
 # Piasek cluster devel stuff
 option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
 
+option(UNRES_DFA "Choose whether or not to use DFA" OFF )
 
 #=================================
 # MPI stuff

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index ae26be7..34a9996 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -8,7 +8,8 @@ enable_language (Fortran)
 #================================
 # Set source file lists
 #================================
-set(UNRES_MD_SRC0 
+if(UNRES_DFA)
+ set(UNRES_MD_SRC0 
        add.f 
        arcos.f
        banach.f 
@@ -82,6 +83,81 @@ set(UNRES_MD_SRC0
        ssMD.F
        dfa.F
 )
+else(UNRES_DFA)
+ set(UNRES_MD_SRC0 
+       add.f 
+       arcos.f
+       banach.f 
+       blas.f 
+       bond_move.f 
+       cartder.F 
+       cartprint.f 
+       check_sc_distr.f
+       check_bond.f 
+       chainbuild.F 
+       checkder_p.F 
+       compare_s1.F 
+       contact.f 
+       convert.f 
+       cored.f 
+       dihed_cons.F 
+       djacob.f 
+       econstr_local.F
+       eigen.f 
+       elecont.f 
+       energy_split-sep.F 
+       entmcm.F
+       fitsq.f 
+       gauss.f 
+       gen_rand_conf.F
+       geomout.F 
+       gnmr1.f 
+       intcartderiv.F 
+       initialize_p.F 
+       int_to_cart.f 
+       intcor.f 
+       intlocal.f 
+       kinetic_lesyng.f 
+       lagrangian_lesyng.F 
+       local_move.f 
+       map.f 
+       matmult.f 
+       mc.F 
+       mcm.F 
+       MD_A-MTS.F 
+       minimize_p.F 
+       minim_mcmf.F 
+       misc.f 
+       moments.f
+       MP.F 
+       MREMD.F 
+       muca_md.f 
+       parmread.F 
+       pinorm.f 
+       printmat.f 
+       prng_32.F
+       q_measure.F 
+       randgens.f 
+       rattle.F 
+       readpdb.F 
+       readrtns.F 
+       refsys.f 
+       regularize.F
+       rescode.f 
+       rmdd.f 
+       rmsd.F 
+       sc_move.F 
+       sort.f 
+       stochfric.F 
+       sumsld.f 
+       surfatom.f 
+       test.F
+       timing.F
+       thread.F 
+       unres.F
+       ssMD.F
+)
+endif(UNRES_DFA)
 
 set(UNRES_MD_SRC3 
        energy_p_new_barrier.F 
@@ -177,6 +253,10 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
+if(UNRES_DFA)
+ set(CPPFLAGS "${CPPFLAGS} -DDFA")
+endif(UNRES_DFA)
+
 #=========================================
 # System specific flags
 #=========================================
@@ -224,10 +304,18 @@ set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  if(UNRES_DFA)
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
+  else(UNRES_DFA)
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  endif(UNRES_DFA)
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  if(UNRES_DFA)
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
+  else(UNRES_DFA)
+   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  endif(UNRES_DFA)
 endif(UNRES_WITH_MPI)  
 
 #=========================================