--- /dev/null
+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 &
+IMAX=1 IUCUT=2 NBANKM=200
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 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
+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
--- /dev/null
+ 0 1480.518 0
+ 92.2388 92.2388 90.3570 89.0899 88.6572 93.0319 94.8258 87.9664
+ 89.9076 100.1805 109.0732 89.5374 91.8151 101.7839 92.2014 133.2247
+ 121.5017 117.9501 114.2013 114.2013
+ -180.0000 45.8488 55.1936 49.3961 48.2980 46.8430 59.6233 56.6787
+ -87.3042 -127.4990 4.2610 66.1079 70.1396 -108.9488 103.8242 -122.5265
+ -90.2854 -108.3282 180.0000
+ 90.5307 101.5748 163.1951 148.2278 164.5930 123.6495 156.2016 106.9744
+ 153.4470 180.0000 180.0000 101.7709 144.5146 161.0471 180.0000 139.8455
+ 115.6096 118.5749 118.9588 128.9250
+ -178.4521 -78.5297 -7.4402 -110.3334 -141.6382 -21.9127 -108.7501 -55.9598
+ -128.6458 180.0000 180.0000 -115.5797 -129.2177 -100.1770 180.0000 -132.7159
+ -118.0237 -122.4174 -126.2067 -37.3415
--- /dev/null
+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=1 RMSCUT=3.5 IZ_SC=1 PNCCUT=0.45 &
+ICMAX=1 IUCUT=2 NBANKM=200
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 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
+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
file=1l2y_csa_4P.CSA.history
elif [ "$1" == "1l2y_csa_local_4P" ]; then
file=1l2y_csa_local_4P.CSA.history
+elif [ "$1" == "1l2y_csa" ]; then
+ file=1l2y_csa.CSA.history
+elif [ "$1" == "1l2y_csa_local" ]; then
+ file=1l2y_csa_local.CSA.history
else
exit 1
fi
echo 'ERROR difference from reference emin 200.13486 greater than 5.0'
exit 1
fi
+elif [ "$1" == "1l2y_csa" ]; then
+ echo 'difference ' `echo "a=$emin-29.92824;if(0>a)a*=-1;a"|bc -l` ' from reference emin 29.92824'
+ if [ `echo "a=$emin-29.92824;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin 29.92824 greater than 5.0'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_csa_local" ]; then
+ echo 'difference ' `echo "a=$emin-31.52677;if(0>a)a*=-1;a"|bc -l` ' from reference emin 31.52677'
+ grep rms 1l2y_csa_local_4P*.pdb
+ if [ `echo "a=$emin-31.52677;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'ERROR difference from reference emin 31.52677 greater than 5.0'
+ exit 1
+ fi
+
fi
)
endif(UNRES_CSA_FF STREQUAL "4P")
+if(UNRES_CSA_FF STREQUAL "E0LL2Y")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
+ 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
+)
+
+
+#=========================================
+# test_csa_E0LL2Y.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=1
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+#export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export SCPPAR=$DD/scp.parm
+export PATTERN=$DD/patterns.cart
+export PRINT_PARM=NO
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN
+./csa_energy_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
+
+
+
# Add tests
# MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
add_test(NAME UNRES_CSA_local COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
endif(UNRES_CSA_FF STREQUAL "4P")
+if(UNRES_CSA_FF STREQUAL "E0LL2Y")
+ add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
+ add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
+endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
+
projects / unres.git / commitdiff