From 733ae2e7ef932eb9e3cc78a063e4fe005b050abd Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 22 Apr 2016 11:32:28 +0200 Subject: [PATCH] ctest csa for E0LL2Y --- ctest/1l2y_csa.inp | 17 +++++++++ ctest/1l2y_csa_local.CSA.native.int | 13 +++++++ ctest/1l2y_csa_local.inp | 17 +++++++++ ctest/csa_energy_check.sh | 18 ++++++++++ source/unres/src_CSA/CMakeLists.txt | 68 +++++++++++++++++++++++++++++++++++ 5 files changed, 133 insertions(+) create mode 100644 ctest/1l2y_csa.inp create mode 100644 ctest/1l2y_csa_local.CSA.native.int create mode 100644 ctest/1l2y_csa_local.inp diff --git a/ctest/1l2y_csa.inp b/ctest/1l2y_csa.inp new file mode 100644 index 0000000..71e9a5a --- /dev/null +++ b/ctest/1l2y_csa.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 & +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 diff --git a/ctest/1l2y_csa_local.CSA.native.int b/ctest/1l2y_csa_local.CSA.native.int new file mode 100644 index 0000000..dcee669 --- /dev/null +++ b/ctest/1l2y_csa_local.CSA.native.int @@ -0,0 +1,13 @@ + 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 diff --git a/ctest/1l2y_csa_local.inp b/ctest/1l2y_csa_local.inp new file mode 100644 index 0000000..43418c8 --- /dev/null +++ b/ctest/1l2y_csa_local.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=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 diff --git a/ctest/csa_energy_check.sh b/ctest/csa_energy_check.sh index bc97441..af2ba4a 100755 --- a/ctest/csa_energy_check.sh +++ b/ctest/csa_energy_check.sh @@ -4,6 +4,10 @@ if [ "$1" == "1l2y_csa_4P" ]; then 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 @@ -30,4 +34,18 @@ elif [ "$1" == "1l2y_csa_local_4P" ]; then 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 diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index 6a2b415..53337fe 100644 --- a/source/unres/src_CSA/CMakeLists.txt +++ b/source/unres/src_CSA/CMakeLists.txt @@ -321,6 +321,69 @@ FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh ) 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}") @@ -336,4 +399,9 @@ if(UNRES_CSA_FF STREQUAL "4P") 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") + -- 1.7.9.5