From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Mon, 20 Jul 2020 08:26:04 +0000 (+0200)
Subject: cmake -DUNRES_SUMSLD
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=0b471fb8661589b3c55ad68efd9e39f89e1fb9be

cmake -DUNRES_SUMSLD
---

diff --git a/CMakeLists.txt b/CMakeLists.txt
index aa28480..ad13d94 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -136,6 +136,7 @@ option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
 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
diff --git a/source/unres/src-HCD-5D/CMakeLists.txt b/source/unres/src-HCD-5D/CMakeLists.txt
index 1cbe55b..a3ded26 100644
--- a/source/unres/src-HCD-5D/CMakeLists.txt
+++ b/source/unres/src-HCD-5D/CMakeLists.txt
@@ -248,7 +248,11 @@ if(UNRES_DFA)
 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()
 
 #=========================================
@@ -313,7 +317,11 @@ if(UNRES_DFA)
  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) 
diff --git a/source/unres/src-HCD-5D/DIMENSIONS b/source/unres/src-HCD-5D/DIMENSIONS
index d487351..0e0fef1 100644
--- a/source/unres/src-HCD-5D/DIMENSIONS
+++ b/source/unres/src-HCD-5D/DIMENSIONS
@@ -60,7 +60,7 @@ C     include in template-based/contact distance restraints.
       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)