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 (file)
--- 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 (file)
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 (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="-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 (file)
--- 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 (file)
--- 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 (file)
--- 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} )