ctest wham

diff --git a/ctest/1L2Y_MD000.cx b/ctest/1L2Y_MD000.cx
new file mode 100644 (file)
index 0000000..9b674f7
Binary files /dev/null and b/ctest/1L2Y_MD000.cx differ

diff --git a/ctest/1L2Y_wham.inp b/ctest/1L2Y_wham.inp
new file mode 100644 (file)
index 0000000..271c1d6
--- /dev/null
+++ b/ctest/1L2Y_wham.inp
@@ -0,0 +1,58 @@
+SEED=-3059743 n_ene=19 isampl=1  nparmset=1 nq=1 einicheck=1                   &
+rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
+nres=22 one_letter
+XNLYIQWLKDGGPSSGRPPPSX
+0
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
+WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+
+NT=20 replica read_iset
+NR=1  TEMP= 200.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 210.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 220.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 230.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 240.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 250.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 260.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 270.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 290.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 300.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 310.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 330.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 340.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 350.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 370.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 380.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+nfile_cx=1 rec_start=401 rec_end=500 totraj=40
+1L2Y_MD000
+CUTOFF_UP=8.0 CUTOFF_LOW=4.0 NLEVEL=-2 PDBREF                                  &
+SPLIT_BET=1 NC_FRAC_HEL=0.7 NC_FRAC_BET=0.5 NC_FRAC_PAIR=0.5 NSHIFT_PAIR=3     &
+CONT_PAIR=1 NC_FRAC_PAIR=0.5 RMS_PAIR=0
+1L2Y.pdb

diff --git a/ctest/wham_check.sh b/ctest/wham_check.sh
new file mode 100755 (executable)
index 0000000..203a49d
--- /dev/null
+++ b/ctest/wham_check.sh
@@ -0,0 +1,28 @@
+#!/bin/bash
+
+if [ "$1" == "1L2Y_wham" ]; then
+ file=1L2Y_wham.thermal
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+    echo "CRITICAL: out $file do not exist"
+    exit 2
+fi
+
+max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+echo 'T of max Cv(T) ' $max
+rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
+echo 'average rms for T<260 ' $rms
+
+ if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+  echo 'ERROR wrong T max of Cv(T) by more than 10 K'
+  exit 1
+ fi
+
+ if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+  echo 'ERROR wrong average rms for T<260 by more than 0.2'
+  exit 1
+ fi

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index b091fd3..e256f07 100644 (file)
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -244,83 +244,59 @@ install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 # 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})
-
-#=========================================
-# Generate data test files
-#=========================================
-#  test_single_ala.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/wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=$1
 #-----------------------------------------------------------------------------
-#UNRES_BIN=./${UNRES_BIN}
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_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
-#export SCCORPAR=$DD/rotcorr_AM1.parm
-#export PATTERN=$DD/patterns.cart
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
-#$UNRES_BIN
-#")
+echo CTEST_FULL_OUTPUT
+mpiexec -np $2 $WHAM_BIN 
+./wham_check.sh $1 
+")
+
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.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/wham_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_wham.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MD000.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-#=========================================
-#  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
-#")
-
-
-# Add tests
-
-#if(NOT UNRES_WITH_MPI)
-
-#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
-
-#endif(NOT UNRES_WITH_MPI)
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+    add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")