From 3a6c6a2663a9647269e63106ffa3b9dc9a437027 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sat, 21 Mar 2020 15:44:02 +0100 Subject: [PATCH] ctest and default UNRES_MD_FF --- CMakeLists.txt | 12 ++++++------ ctest/dock_newcorr/cluster.inp | 2 +- ctest/dock_newcorr/wham_check.sh | 4 ++-- ctest/newcorr/1DKZcut-checkgrad.inp | 2 +- 4 files changed, 10 insertions(+), 10 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index a8d5aa0..7293cb7 100644 --- 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 --- 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 --- 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 --- 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 & -- 1.7.9.5