option(UNRES_DFA "Choose whether or not to use DFA" OFF )
option(UNRES_5D "Choose whether or not to use HCD-5D" OFF )
option(UNRES_NO5D "Choose the old code" OFF )
+option(UNRES_SUMSLD "Choose SUMSLD (ON) or LBFGS (OFF, default)" OFF )
#=================================
# MPI stuff
endif(UNRES_DFA)
if(UNRES_5D)
- set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+ if (UNRES_SUMSLD)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG " )
+ else()
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+ endif()
endif()
#=========================================
set(DFA "_DFA")
endif()
if(UNRES_5D)
- set(HCD-5D "_HCD-5D")
+ if (UNRES_SUMSLD)
+ set(HCD-5D "_HCD-5D-SUMSLD")
+ else()
+ set(HCD-5D "_HCD-5D")
+ endif()
endif()
if(UNRES_WITH_MPI)
parameter (maxcont_res=200)
C Max. number of distance/contact-distance restraints
integer maxdim_cont
- parameter (maxdim_cont=maxres*1000)
+ parameter (maxdim_cont=maxres*6000)
C Number of AA types (at present only natural AA's will be handled
integer ntyp,ntyp1
parameter (ntyp=24,ntyp1=ntyp+1)