ctest wsccor 0.25 wtor 1.34316 in all tests

diff --git a/ctest/1L2Y_B.inp b/ctest/1L2Y_B.inp
index f0ce67a..1d8dabc 100644 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (executable)
--- 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