ctest and default UNRES_MD_FF

diff --git a/CMakeLists.txt b/CMakeLists.txt
index a8d5aa0..7293cb7 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -6,8 +6,8 @@ cmake_minimum_required(VERSION 2.8)
 project(UNRESPACK Fortran C)
 
 set(UNRES_MAJOR 3)
-set(UNRES_MINOR 2)
-set(UNRES_PATCH 1)
+set(UNRES_MINOR 5)
+set(UNRES_PATCH 0)
 set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
 
 #======================================
@@ -28,7 +28,7 @@ MACRO (TODAY RESULT)
     ENDIF (WIN32)
 ENDMACRO (TODAY)
 
-# foramt variables used in cinfo.f 
+# format variables used in cinfo.f 
 MACRO (CINFO_FORMAT FN VN VD)
 # 50 znakowi
 # 73 w ca?ej linii
@@ -116,8 +116,8 @@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install di
 
 # Set force field
 if (NOT UNRES_FF)
-  set(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
-  set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
+  set(UNRES_MD_FF "NEWCORR" CACHE STRING "Choose the force field, options are: GAB E0LL2Y NEWCORR" )
+  set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y" "NEWCORR")
 endif (NOT UNRES_FF)
 
 # Set CSA version force field
@@ -131,7 +131,7 @@ 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_NA_MMCE "Kompilujemy na mmmce?" OFF )
 
 option(UNRES_DFA "Choose whether or not to use DFA" OFF )
 

diff --git a/ctest/dock_newcorr/cluster.inp b/ctest/dock_newcorr/cluster.inp
index 16392fe..d8f3c27 100644 (file)
--- a/ctest/dock_newcorr/cluster.inp
+++ b/ctest/dock_newcorr/cluster.inp
@@ -1,6 +1,6 @@
 2wfu UNRES-Dock 
 nres=49 one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1 temper=280.0  ncut=0   &
- CONSTR_HOMOL=8 tormode=2 pdbref                                                     &
+ CONSTR_HOMOL=8 tormode=2 pdbref                                               &
 BOXX=78.90 BOXY=78.90 BOXZ=78.90
 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &

diff --git a/ctest/dock_newcorr/wham_check.sh b/ctest/dock_newcorr/wham_check.sh
index 967e5fd..71b18a6 100755 (executable)
--- a/ctest/dock_newcorr/wham_check.sh
+++ b/ctest/dock_newcorr/wham_check.sh
@@ -30,8 +30,8 @@ echo 'average rms for T<280 ' $rms
   error=1
  fi
 
- if [ `echo "a=$rms-8.0;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then
-  echo 'ERROR wrong average rms for T<280 by more than 2.0'
+ if [ `echo "a=$rms-8.0;if(0>a)a*=-1;a>4.0"|bc -l` != "0" ]; then
+  echo 'ERROR wrong average rms for T<280 by more than 4.0'
   error=1
  fi
 

diff --git a/ctest/newcorr/1DKZcut-checkgrad.inp b/ctest/newcorr/1DKZcut-checkgrad.inp
index 4d8b593..c4e142f 100644 (file)
--- a/ctest/newcorr/1DKZcut-checkgrad.inp
+++ b/ctest/newcorr/1DKZcut-checkgrad.inp
@@ -1,6 +1,6 @@
 multichain energy test
 SEED=-3059743 PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 checkgrad cart    &
-tormode=2
+tormode=2 delta=1.0e-4
 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
 WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &