From dd278a04b418a0d8afd009d03dada9d5096c01db Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 14 Mar 2016 03:32:51 +0100 Subject: [PATCH] ctest wsccor 0.25 wtor 1.34316 in all tests --- ctest/1L2Y_B.inp | 4 ++-- ctest/1L2Y_L.inp | 4 ++-- ctest/1L2Y_NH.inp | 4 ++-- ctest/1L2Y_remd.inp | 2 +- ctest/1l2y_MIN_INT.inp | 4 ++-- ctest/1l2y_MIN_REGULAR_INT.inp | 4 ++-- ctest/1l2y_micro.inp | 28 ++++++++++++++-------------- ctest/prota_ENE.inp | 4 ++-- ctest/prota_MIN_CART.inp | 4 ++-- ctest/prota_unres_energy_check.sh | 17 +++++++++-------- 10 files changed, 38 insertions(+), 37 deletions(-) diff --git a/ctest/1L2Y_B.inp b/ctest/1L2Y_B.inp index f0ce67a..1d8dabc 100644 --- a/ctest/1L2Y_B.inp +++ b/ctest/1L2Y_B.inp @@ -3,9 +3,9 @@ SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA nstep=200000 ntwe=10 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 22 diff --git a/ctest/1L2Y_L.inp b/ctest/1L2Y_L.inp index 93f634f..cc1c271 100644 --- a/ctest/1L2Y_L.inp +++ b/ctest/1L2Y_L.inp @@ -3,9 +3,9 @@ SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA nstep=200000 ntwe=10 ntwx=10000 dt=0.20 damax=10.0 lang=1 & t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 22 diff --git a/ctest/1L2Y_NH.inp b/ctest/1L2Y_NH.inp index 3a1d388..445363f 100644 --- a/ctest/1L2Y_NH.inp +++ b/ctest/1L2Y_NH.inp @@ -3,9 +3,9 @@ SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA nstep=200000 ntwe=10 ntwx=10000 dt=0.10 damax=10.0 lang=0 & t_bath=300 reset_vel=0 NOSEHOOVER96 Q_NP=1.0 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 22 diff --git a/ctest/1L2Y_remd.inp b/ctest/1L2Y_remd.inp index 35d6493..1cc6634 100644 --- a/ctest/1L2Y_remd.inp +++ b/ctest/1L2Y_remd.inp @@ -6,7 +6,7 @@ nrep=8 nstex=1000 tlist mlist traj1file rest1file sync nsyn=1000 240 260 280 300 320 340 360 390 1 1 1 1 1 1 1 1 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 & +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 diff --git a/ctest/1l2y_MIN_INT.inp b/ctest/1l2y_MIN_INT.inp index 4789a17..ce41e67 100644 --- a/ctest/1l2y_MIN_INT.inp +++ b/ctest/1l2y_MIN_INT.inp @@ -2,9 +2,9 @@ SEED=-3059743 minimize pdbref refstr rescale_mode=2 overlap nosearchsc print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 22 diff --git a/ctest/1l2y_MIN_REGULAR_INT.inp b/ctest/1l2y_MIN_REGULAR_INT.inp index 7fad729..080fe8e 100644 --- a/ctest/1l2y_MIN_REGULAR_INT.inp +++ b/ctest/1l2y_MIN_REGULAR_INT.inp @@ -2,9 +2,9 @@ SEED=-3059743 minimize regular pdbstart pdbref refstr rescale_mode=2 print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 0 diff --git a/ctest/1l2y_micro.inp b/ctest/1l2y_micro.inp index 2c9162b..c0c545c 100644 --- a/ctest/1l2y_micro.inp +++ b/ctest/1l2y_micro.inp @@ -3,9 +3,9 @@ SEED=-3059743 PDBREF MD RESCALE_MODE=2 nstep=100000 ntwe=1000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & t_bath=300 reset_vel=0 PRINT_COMPON 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 22 @@ -13,15 +13,15 @@ CUTOFF=7.00000 WCORR4=0.00000 SER D 0 0 - 118.4740 91.7823 90.3404 89.3388 90.2688 90.5528 90.2608 91.8517 - 91.2516 112.6457 114.2855 93.3110 94.0115 113.7225 94.1935 122.6596 - 117.6789 115.7586 93.9337 117.7525 - -102.4154 63.8918 53.6672 44.5801 45.7047 51.3142 45.4942 65.8300 - -69.7204 -63.5184 -78.1774 56.7999 138.6359 -83.5800 61.1299 -80.0117 - -107.6271 -138.3675 46.2456 - 111.0437 140.0186 119.7331 146.2523 117.2478 139.8052 138.2821 132.6488 - 141.1706 180.0000 180.0000 128.9951 136.7308 122.7588 180.0000 87.7280 - 116.1119 141.5865 95.8012 143.6198 - -86.0387 -46.9729 113.9184 -93.8597 -118.2335 49.5995 -148.0897 -135.5996 - -121.1027 180.0000 180.0000 -152.5007 -154.1805 -145.3740 180.0000 -103.5827 - -122.4221 -157.5917 -96.8194 -130.8054 + 123.3156 86.6740 84.7116 86.7723 88.3113 88.7783 87.9593 91.8650 + 85.6691 96.8119 120.2171 94.5567 89.7129 90.0127 87.8886 139.9802 + 115.3568 105.7843 110.2352 142.9354 + -81.2685 64.8566 59.2424 47.3521 48.5272 53.2835 44.9630 77.3277 + -75.8230 -54.9973 -61.4804 60.8916 144.3285 -69.8206 63.7254 -74.1345 + -109.8218 -138.6153 60.9332 + 94.7900 118.7380 156.8878 142.9433 120.6781 155.4634 142.9074 127.2232 + 140.8296 0.0000 0.0000 117.8482 136.4043 128.3119 0.0000 105.0494 + 112.4179 114.3846 93.1584 154.6625 + -84.6887 -57.0623 80.4447 -89.8194 -133.2169 45.2658 -157.8500 -142.4471 + -141.1460 180.0000 180.0000 -131.6010 -105.7006 -120.1868 180.0000 -109.0446 + -121.4661 -122.3572 -101.8309 -130.6995 diff --git a/ctest/prota_ENE.inp b/ctest/prota_ENE.inp index c3653d3..debdc43 100644 --- a/ctest/prota_ENE.inp +++ b/ctest/prota_ENE.inp @@ -1,9 +1,9 @@ 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 prota_unres.pdb 0 diff --git a/ctest/prota_MIN_CART.inp b/ctest/prota_MIN_CART.inp index f04fc51..7d1f3a0 100644 --- a/ctest/prota_MIN_CART.inp +++ b/ctest/prota_MIN_CART.inp @@ -3,9 +3,9 @@ SEED=-3059743 minimize pdbstart pdbref refstr rescale_mode=2 cart overlap & nosearchsc print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000 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 & +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=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 prota.pdb 0 diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh index 8c8bdaa..6dbd4d9 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="120.6851" # - expected total energy + expectenergy="147.6873" # - 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="154.3960" # - expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then fi elif [ "$1" == "1l2y_MIN_INT" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="-49.435" # expected total energy + expectenergy="-46.17584" # expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -43,7 +43,7 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then fi elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="-1.192" # expected total energy + expectenergy="6.827318" # expected total energy # # something wrong with REGULAR and sometimes gives code 8 and different energy # for now 8 is only warning and cutoffdiff is large @@ -57,15 +57,16 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then fi elif [ "$1" == "1l2y_micro" ]; then + refe="73.3418" stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat` array=(${stat// / }) echo 'average total energy ' ${array[0]} echo 'standard deviation ' ${array[1]} - if [ `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then - echo 'difference ' `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a"|bc -l` 'from reference ave etot 103.162 greater than 5.0' + if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0" exit 1 - elif [ `echo "a=${array[1]};a>0.01"|bc -l` != "0" ]; then - echo 'standard deviation greater than 0.01' + elif [ `echo "a=${array[1]};a>0.1"|bc -l` != "0" ]; then + echo 'standard deviation greater than 0.1' exit 1 else exit 0 -- 1.7.9.5