ctest for CSA global with 4P force field

diff --git a/ctest/1l2y_csa_4P.inp b/ctest/1l2y_csa_4P.inp
new file mode 100644 (file)
index 0000000..15c4a72
--- /dev/null
+++ b/ctest/1l2y_csa_4P.inp
@@ -0,0 +1,17 @@
+1l2y
+SEED=-3059743  CSA   MINIMIZE      RESCALE_MODE=0          OVERLAP NOSEARCHSC
+MAXMIN=3000 MAXFUN=1000
+NCONF=50  NSTMAX=10000  N1=2 N2=2 N6=5   N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10  &
+NTOTAL=10000  CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0          &
+DELE=30.0 DIFCUT=720.0 IREF=0 RMSCUT=4.0 IZ_SC=1 PNCCUT=0.6                    &
+ICMAX=1 IUCUT=2 NBANKM=200
+WLONG=1.00000 WSCP=2.73684 WELEC=0.06833 WANG=4.15526 WSCLOC=0.16761           &
+WTOR=2.99546 WTORD=2.89720 WCORRH=1.98989 WCORR5=0.00000 WCORR6=0.00000        &
+WEL_LOC=1.60072 WTURN3=2.36351 WTURN4=1.34051 WTURN6=0.00000                   &
+WSCCOR=0.1                                                                     &
+CUTOFF=7.00000 WCORR4=0.00000                                                  
+22
+ 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/csa_energy_check.sh b/ctest/csa_energy_check.sh
new file mode 100755 (executable)
index 0000000..c20f3e9
--- /dev/null
+++ b/ctest/csa_energy_check.sh
@@ -0,0 +1,20 @@
+#!/bin/bash
+
+if [ "$1" == "1l2y_csa_4P" ]; then
+ file=1l2y_csa_4P.CSA.history
+
+# Check if file exist
+if [ ! -f $file ]; then
+    echo "CRITICAL: out $file do not exist"
+    exit 2
+fi
+
+emin=`grep jlee $file |awk '{print $10}'`
+echo 'Emin= ' $emin
+echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
+if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>1.0"|bc -l` != "0" ]; then
+  echo 'ERROR difference from reference emin -215.41208 greater than 1.0'
+  exit 1
+fi
+
+fi

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 5901cee..45759b9 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -1,6 +1,7 @@
 #!/bin/bash
 #
 # Writen by Dawid Jagieła and Adam Sieradzan
+# and Cezary Czaplewski
 #
 #
 #----------------------------------------

diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
index 2f035cb..285b13f 100644 (file)
--- a/source/unres/src_CSA/CMakeLists.txt
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -262,84 +262,70 @@ install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
 # TESTS 
 #=========================================
 
-#-- Copy all the data files from the test directory into the source directory
-#SET(UNRES_TEST_FILES
-#      ala10.inp
-#    )
-
-#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
-#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
-#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
-#      ADD_CUSTOM_COMMAND (
-#          TARGET     ${UNRES_BIN}
-#          POST_BUILD
-#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
-#      )
-#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+if(UNRES_CSA_FF STREQUAL "4P")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
 
 #=========================================
-# Generate data test files
-#=========================================
-#  test_single_ala.sh
+#  test_csa_4P.sh
 #=========================================
 
-#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
-#"#!/bin/sh
-#export POT=GB
-#export PREFIX=ala10
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=1
+export PREFIX=$1
 #-----------------------------------------------------------------------------
-#UNRES_BIN=./${UNRES_BIN}
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 #-----------------------------------------------------------------------------
-#DD=${CMAKE_SOURCE_DIR}/PARAM
-#export BONDPAR=$DD/bond.parm
-#export THETPAR=$DD/thetaml.5parm
-#export ROTPAR=$DD/scgauss.parm
-#export TORPAR=$DD/torsion_631Gdp.parm
-#export TORDPAR=$DD/torsion_double_631Gdp.parm
-#export ELEPAR=$DD/electr_631Gdp.parm
-#export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
-#export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-#export SCPPAR=$DD/scp.parm
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 #export SCCORPAR=$DD/rotcorr_AM1.parm
-#export PATTERN=$DD/patterns.cart
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export SCPPAR=$DD/scp.parm
+export PATTERN=$DD/patterns.cart
+export PRINT_PARM=NO
 #-----------------------------------------------------------------------------
-#$UNRES_BIN
-#")
-
-#=========================================
-#  ala10.inp
-#=========================================
-
-#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
-#"ala10 unblocked
-#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
-#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
-#reset_moment=1000 reset_vel=1000 MDPDB
-#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
-#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
-#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
-#WVDWPP=0.11371 WHPB=1.00000                                                    &
-#CUTOFF=7.00000 WCORR4=0.00000
-#12
-#XAAAAAAAAAAX 
-# 0
-# 0
-#   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
-#   90.0000   90.0000
-#  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
-#  180.0000
-#  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
-#  110.0000  110.0000
-# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
-# -120.0000 -120.0000
-#")
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN
+./csa_energy_check.sh $1
+")
 
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+       FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif(UNRES_CSA_FF STREQUAL "4P")
 
 # Add tests
 
-#if(NOT UNRES_WITH_MPI)
+#  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+  if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
+     MESSAGE (STATUS "LAM MPI library detected")
+     set (boot_lam "-boot")
+  else()
+     set (boot_lam "")
+  endif()
 
-#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+if(UNRES_CSA_FF STREQUAL "4P")
+    add_test(NAME UNRES_CSA_global COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
+endif(UNRES_CSA_FF STREQUAL "4P")
 
-#endif(NOT UNRES_WITH_MPI)