From 621c80c4c41cb0af595279286effd03acdf0539d Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 11 Mar 2016 07:49:33 +0100 Subject: [PATCH] ctest cluster int for csa output --- ctest/1l2y_clust_int.inp | 6 + ctest/1l2y_csa_GB000.int | 2600 +++++++++++++++++++++++++++++++ ctest/cluster_check.sh | 23 + ctest/cluster_wham_check.sh | 2 +- source/cluster/unres/src/CMakeLists.txt | 42 + source/cluster/unres/src/geomout.F | 2 +- 6 files changed, 2673 insertions(+), 2 deletions(-) create mode 100644 ctest/1l2y_clust_int.inp create mode 100644 ctest/1l2y_csa_GB000.int create mode 100755 ctest/cluster_check.sh diff --git a/ctest/1l2y_clust_int.inp b/ctest/1l2y_clust_int.inp new file mode 100644 index 0000000..10d1490 --- /dev/null +++ b/ctest/1l2y_clust_int.inp @@ -0,0 +1,6 @@ +1l2y +nres=22 IOPT=1 ncut=2 cutoff=-10 9 pdbout=100 ecut=50 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/ctest/1l2y_csa_GB000.int 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index 0000000..11d2792 --- /dev/null +++ b/ctest/cluster_check.sh @@ -0,0 +1,23 @@ +#!/bin/bash + +if [ "$1" == "1l2y_clust_int" ]; then + file=1l2y_csa_GB000_clust.int +else + exit 1 +fi + +# Check if file exist +if [ ! -f $file ]; then + echo "CRITICAL: out $file does not exist" + exit 2 +fi + +fam=`grep THERE 1l2y_csa_GB000_clust.out|head -1|awk '{print $3}'` +grep THERE 1l2y_csa_GB000_clust.out +grep REMARK 1l2y_csa*[0-9][0-9][1-9].pdb + + if [ "$fam" != "6" ]; then + echo 'ERROR: number of families not equal 6' + exit 1 + fi + diff --git a/ctest/cluster_wham_check.sh b/ctest/cluster_wham_check.sh index 2d39591..4c043cd 100755 --- a/ctest/cluster_wham_check.sh +++ b/ctest/cluster_wham_check.sh @@ -8,7 +8,7 @@ fi # Check if file exist if [ ! -f $file ]; then - echo "CRITICAL: out $file do not exist" + echo "CRITICAL: out $file does not exist" exit 2 fi diff --git a/source/cluster/unres/src/CMakeLists.txt b/source/cluster/unres/src/CMakeLists.txt index b2e945e..9cfd55d 100644 --- a/source/cluster/unres/src/CMakeLists.txt +++ b/source/cluster/unres/src/CMakeLists.txt @@ -91,3 +91,45 @@ set_property(TARGET UNRES_CLUSTER_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_ #========================================= install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster) + +#========================================= +# TESTS +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_int.sh +"#!/bin/sh +export INPUT=$1 +export INTIN=1l2y_csa_GB000 +export OUTPUT=1l2y_csa_GB000 +#----------------------------------------------------------------------------- +CLUSTER_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_BIN} +#----------------------------------------------------------------------------- +echo CTEST_FULL_OUTPUT +$CLUSTER_BIN +./cluster_check.sh $1 +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_int.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_clust_int.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_GB000.int + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + +add_test(NAME CLUSTER_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_int.sh 1l2y_clust_int ) diff --git a/source/cluster/unres/src/geomout.F b/source/cluster/unres/src/geomout.F index 8fa5a0e..3d5bd99 100644 --- a/source/cluster/unres/src/geomout.F +++ b/source/cluster/unres/src/geomout.F @@ -163,7 +163,7 @@ c if (nvar.gt.nphi+ntheta) then write (igeom,200) (rad2deg*omeg(i),i=2,nres-1) c endif close(igeom) - 180 format (I5,F12.3,I2,8(1X,2I3,$)) + 180 format (I5,2F12.3,I2,8(1X,2I3,$)) 190 format (3X,11(1X,2I3,$)) 200 format (8F10.4) return -- 1.7.9.5