From: Cezary Czaplewski Date: Sat, 12 Mar 2016 03:39:21 +0000 (+0100) Subject: ctest ENE changed to minimize unres_pdb structure X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=ffb060c42bc9686cd2ab189e5f1c8fc4f5da25aa ctest ENE changed to minimize unres_pdb structure native pdb had too large vdw energy which can cover changes of other energy components --- diff --git a/ctest/prota_ENE.inp b/ctest/prota_ENE.inp index 9bf9e5b..c3653d3 100644 --- a/ctest/prota_ENE.inp +++ b/ctest/prota_ENE.inp @@ -1,10 +1,10 @@ -Test energii - 1bdd - pdbstart -SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2 +Test energii - 1bdd - pdbstart unres_pdb +SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2 unres_pdb energy_dec WLONG=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=0.0 & CUTOFF=7.00000 WCORR4=0.00000 -prota.pdb +prota_unres.pdb 0 0 diff --git a/ctest/prota_unres.pdb b/ctest/prota_unres.pdb new file mode 100644 index 0000000..c48e030 --- /dev/null +++ b/ctest/prota_unres.pdb @@ -0,0 +1,143 @@ +REMARK Test minimize cart - 1bdd - pdbs ENERGY -1.23871E+02 +HELIX 1 H1 GLN 2 LEU 11 1 9 +HELIX 2 H2 GLU 16 LEU 26 1 10 +HELIX 3 H3 PRO 30 ALA 46 1 16 +ATOM 1 CA GLN 1 -2.757 -0.811 2.840 0.000 +ATOM 2 CB GLN 1 -4.938 -0.116 1.268 0.000 +ATOM 3 CA GLN 2 -3.672 -4.127 4.398 0.000 +ATOM 4 CB GLN 2 -3.118 -5.783 6.077 0.000 +ATOM 5 CA ASN 3 -5.224 -2.011 7.157 0.000 +ATOM 6 CB ASN 3 -3.573 -1.485 8.167 0.000 +ATOM 7 CA ALA 4 -7.798 -1.156 4.451 0.000 +ATOM 8 CB ALA 4 -7.966 -0.552 3.998 0.000 +ATOM 9 CA PHE 5 -8.434 -4.919 4.503 0.000 +ATOM 10 CB PHE 5 -7.114 -7.496 5.252 0.000 +ATOM 11 CA TYR 6 -9.555 -4.313 8.094 0.000 +ATOM 12 CB TYR 6 -6.376 -4.738 9.070 0.000 +ATOM 13 CA GLU 7 -11.875 -1.672 6.594 0.000 +ATOM 14 CB GLU 7 -10.073 0.393 7.073 0.000 +ATOM 15 CA ILE 8 -13.162 -4.508 4.374 0.000 +ATOM 16 CB ILE 8 -12.113 -5.539 3.161 0.000 +ATOM 17 CA LEU 9 -13.802 -6.405 7.659 0.000 +ATOM 18 CB LEU 9 -11.933 -7.308 7.924 0.000 +ATOM 19 CA HIS 10 -15.869 -3.341 8.632 0.000 +ATOM 20 CB HIS 10 -13.244 -2.769 9.123 0.000 +ATOM 21 CA LEU 11 -17.718 -3.337 5.287 0.000 +ATOM 22 CB LEU 11 -17.456 -2.679 3.322 0.000 +ATOM 23 CA PRO 12 -21.055 -4.502 6.738 0.000 +ATOM 24 CB PRO 12 -20.685 -3.550 7.726 0.000 +ATOM 25 CA ASN 13 -22.947 -4.677 3.496 0.000 +ATOM 26 CB ASN 13 -21.970 -3.646 2.074 0.000 +ATOM 27 CA LEU 14 -20.634 -7.368 2.045 0.000 +ATOM 28 CB LEU 14 -18.630 -6.942 1.655 0.000 +ATOM 29 CA ASN 15 -20.130 -11.001 1.119 0.000 +ATOM 30 CB ASN 15 -19.730 -10.565 -0.801 0.000 +ATOM 31 CA GLU 16 -17.855 -11.450 4.182 0.000 +ATOM 32 CB GLU 16 -16.688 -10.491 6.521 0.000 +ATOM 33 CA GLU 17 -16.954 -14.795 2.630 0.000 +ATOM 34 CB GLU 17 -18.975 -16.364 3.726 0.000 +ATOM 35 CA GLN 18 -15.845 -12.775 -0.418 0.000 +ATOM 36 CB GLN 18 -16.198 -11.302 -2.745 0.000 +ATOM 37 CA ARG 19 -13.707 -10.645 1.912 0.000 +ATOM 38 CB ARG 19 -15.119 -8.314 3.987 0.000 +ATOM 39 CA ASN 20 -12.261 -13.936 3.187 0.000 +ATOM 40 CB ASN 20 -12.897 -13.941 5.089 0.000 +ATOM 41 CA GLY 21 -11.084 -14.918 -0.267 0.000 +ATOM 42 CA PHE 22 -10.446 -11.372 -1.466 0.000 +ATOM 43 CB PHE 22 -12.583 -9.276 -1.315 0.000 +ATOM 44 CA ILE 23 -8.243 -11.084 1.611 0.000 +ATOM 45 CB ILE 23 -9.604 -10.692 2.886 0.000 +ATOM 46 CA GLN 24 -6.410 -14.155 0.283 0.000 +ATOM 47 CB GLN 24 -8.022 -15.580 2.036 0.000 +ATOM 48 CA SER 25 -5.965 -12.064 -2.894 0.000 +ATOM 49 CB SER 25 -7.160 -11.909 -3.403 0.000 +ATOM 50 CA LEU 26 -4.070 -9.853 -0.369 0.000 +ATOM 51 CB LEU 26 -3.553 -9.208 1.538 0.000 +ATOM 52 CA LYS 27 -1.338 -12.410 -1.187 0.000 +ATOM 53 CB LYS 27 -2.318 -13.974 0.786 0.000 +ATOM 54 CA ASP 28 -1.412 -10.739 -4.654 0.000 +ATOM 55 CB ASP 28 -3.316 -10.054 -4.446 0.000 +ATOM 56 CA ASP 29 1.177 -8.185 -3.533 0.000 +ATOM 57 CB ASP 29 1.379 -6.549 -4.715 0.000 +ATOM 58 CA PRO 30 -0.357 -6.263 -0.625 0.000 +ATOM 59 CB PRO 30 0.694 -6.876 0.110 0.000 +ATOM 60 CA SER 31 -0.779 -3.493 -3.108 0.000 +ATOM 61 CB SER 31 0.299 -2.876 -3.518 0.000 +ATOM 62 CA GLN 32 -3.248 -5.830 -4.871 0.000 +ATOM 63 CB GLN 32 -2.195 -6.000 -7.433 0.000 +ATOM 64 CA SER 33 -5.010 -5.848 -1.449 0.000 +ATOM 65 CB SER 33 -4.173 -5.416 -0.535 0.000 +ATOM 66 CA ALA 34 -5.440 -2.120 -2.127 0.000 +ATOM 67 CB ALA 34 -4.771 -1.975 -2.500 0.000 +ATOM 68 CA ASN 35 -7.302 -3.137 -5.274 0.000 +ATOM 69 CB ASN 35 -6.482 -4.758 -6.122 0.000 +ATOM 70 CA LEU 36 -9.300 -5.644 -3.251 0.000 +ATOM 71 CB LEU 36 -8.257 -7.227 -2.387 0.000 +ATOM 72 CA LEU 37 -10.006 -2.852 -0.765 0.000 +ATOM 73 CB LEU 37 -8.426 -3.302 0.516 0.000 +ATOM 74 CA ALA 38 -11.324 -0.910 -3.738 0.000 +ATOM 75 CB ALA 38 -10.853 -1.141 -4.313 0.000 +ATOM 76 CA GLU 39 -13.570 -3.901 -4.429 0.000 +ATOM 77 CB GLU 39 -12.782 -6.155 -4.844 0.000 +ATOM 78 CA ALA 40 -14.677 -3.725 -0.801 0.000 +ATOM 79 CB ALA 40 -14.043 -3.547 -0.389 0.000 +ATOM 80 CA LYS 41 -15.353 -0.016 -1.314 0.000 +ATOM 81 CB LYS 41 -12.486 0.776 -0.531 0.000 +ATOM 82 CA LYS 42 -17.370 -1.016 -4.416 0.000 +ATOM 83 CB LYS 42 -14.988 -1.973 -6.108 0.000 +ATOM 84 CA LEU 43 -19.163 -3.419 -2.048 0.000 +ATOM 85 CB LEU 43 -18.377 -5.240 -2.683 0.000 +ATOM 86 CA ASN 44 -20.078 -0.235 -0.109 0.000 +ATOM 87 CB ASN 44 -20.126 0.754 1.635 0.000 +ATOM 88 CA ASP 45 -22.053 0.637 -3.278 0.000 +ATOM 89 CB ASP 45 -22.695 1.661 -4.907 0.000 +ATOM 90 CA ALA 46 -24.070 -2.579 -2.844 0.000 +ATOM 91 CB ALA 46 -23.537 -2.984 -2.444 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 41 40 +CONECT 41 42 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 91 +ENDMDL diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh index 4d19aaa..8c8bdaa 100755 --- a/ctest/prota_unres_energy_check.sh +++ b/ctest/prota_unres_energy_check.sh @@ -17,11 +17,11 @@ fi if [ "$1" == "prota_ENE" ]; then extremediff="10000.0" # extreme energy difference, comething went terribly wrong - expectenergy="-56066670.000000" # expected total energy - cutoffdiff="0.1" # energy cutoff variation - more then this rises warning + expectenergy="120.6851" # - expected total energy + cutoffdiff="0.01" # energy cutoff variation - more then this rises warning elif [ "$1" == "prota_MIN_CART" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="123.8713" # expected total energy + expectenergy="123.8713" # - expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index 80db72d..e7da3f4 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -401,6 +401,9 @@ if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 163e776..9da96b8 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -385,6 +385,9 @@ if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt index fbe2b97..9c26942 100644 --- a/source/unres/src_MIN/CMakeLists.txt +++ b/source/unres/src_MIN/CMakeLists.txt @@ -320,6 +320,9 @@ if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )