From: Cezary Czaplewski Date: Thu, 9 Mar 2017 13:45:28 +0000 (+0100) Subject: ctest src_MD-M ref ene and missing files X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=8893600311f79a24c198d25fcacd1b8897b052cd;p=unres.git ctest src_MD-M ref ene and missing files --- diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh index 8ed9278..565675a 100755 --- a/ctest/prota_unres_energy_check_mult.sh +++ b/ctest/prota_unres_energy_check_mult.sh @@ -21,7 +21,7 @@ if [ "$1" == "prota_ENE_m" ]; then cutoffdiff="0.01" # energy cutoff variation - more then this rises warning elif [ "$1" == "prota_MIN_CART" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="158.3680" # - expected total energy + expectenergy="158.7321" # - expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -150,7 +150,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then elif [ "$1" == "1DKZcut-min" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="332.1213" # - expected total energy + expectenergy="323.6931" # - expected total energy cutoffdiff="3.0" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index fabee5f..dae14bb 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -439,6 +439,12 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )