ctest for minimization and microcanonical MD

test of minimization of protein A compares final energy and SUMSL return code
test of microcanonical MD of 1L2Y calculates average total energy and its standard deviation

diff --git a/ctest/1L2Y.pdb b/ctest/1L2Y.pdb
new file mode 100644 (file)
index 0000000..2e55ae8
--- /dev/null
+++ b/ctest/1L2Y.pdb
@@ -0,0 +1,306 @@
+ATOM      1  N   ASN A   1      -8.901   4.127  -0.555  0.00  0.00           N  
+ATOM      2  CA  ASN A   1      -8.608   3.135  -1.618  0.00  0.00           C  
+ATOM      3  C   ASN A   1      -7.117   2.964  -1.897  0.00  0.00           C  
+ATOM      4  O   ASN A   1      -6.634   1.849  -1.758  0.00  0.00           O  
+ATOM      5  CB  ASN A   1      -9.437   3.396  -2.889  0.00  0.00           C  
+ATOM      6  CG  ASN A   1     -10.915   3.130  -2.611  0.00  0.00           C  
+ATOM      7  OD1 ASN A   1     -11.269   2.700  -1.524  0.00  0.00           O  
+ATOM      8  ND2 ASN A   1     -11.806   3.406  -3.543  0.00  0.00           N  
+ATOM      9 1H   ASN A   1      -8.330   3.957   0.261  0.00  0.00           H  
+ATOM     10 2H   ASN A   1      -8.740   5.068  -0.889  0.00  0.00           H  
+ATOM     11 3H   ASN A   1      -9.877   4.041  -0.293  0.00  0.00           H  
+ATOM     12  HA  ASN A   1      -8.930   2.162  -1.239  0.00  0.00           H  
+ATOM     13 1HB  ASN A   1      -9.310   4.417  -3.193  0.00  0.00           H  
+ATOM     14 2HB  ASN A   1      -9.108   2.719  -3.679  0.00  0.00           H  
+ATOM     15 1HD2 ASN A   1     -11.572   3.791  -4.444  0.00  0.00           H  
+ATOM     16 2HD2 ASN A   1     -12.757   3.183  -3.294  0.00  0.00           H  
+ATOM     17  N   LEU A   2      -6.379   4.031  -2.228  0.00  0.00           N  
+ATOM     18  CA  LEU A   2      -4.923   4.002  -2.452  0.00  0.00           C  
+ATOM     19  C   LEU A   2      -4.136   3.187  -1.404  0.00  0.00           C  
+ATOM     20  O   LEU A   2      -3.391   2.274  -1.760  0.00  0.00           O  
+ATOM     21  CB  LEU A   2      -4.411   5.450  -2.619  0.00  0.00           C  
+ATOM     22  CG  LEU A   2      -4.795   6.450  -1.495  0.00  0.00           C  
+ATOM     23  CD1 LEU A   2      -3.612   6.803  -0.599  0.00  0.00           C  
+ATOM     24  CD2 LEU A   2      -5.351   7.748  -2.084  0.00  0.00           C  
+ATOM     25  H   LEU A   2      -6.821   4.923  -2.394  0.00  0.00           H  
+ATOM     26  HA  LEU A   2      -4.750   3.494  -3.403  0.00  0.00           H  
+ATOM     27 1HB  LEU A   2      -3.340   5.414  -2.672  0.00  0.00           H  
+ATOM     28 2HB  LEU A   2      -4.813   5.817  -3.564  0.00  0.00           H  
+ATOM     29  HG  LEU A   2      -5.568   6.022  -0.858  0.00  0.00           H  
+ATOM     30 1HD1 LEU A   2      -3.207   5.905  -0.146  0.00  0.00           H  
+ATOM     31 2HD1 LEU A   2      -2.841   7.304  -1.183  0.00  0.00           H  
+ATOM     32 3HD1 LEU A   2      -3.929   7.477   0.197  0.00  0.00           H  
+ATOM     33 1HD2 LEU A   2      -4.607   8.209  -2.736  0.00  0.00           H  
+ATOM     34 2HD2 LEU A   2      -6.255   7.544  -2.657  0.00  0.00           H  
+ATOM     35 3HD2 LEU A   2      -5.592   8.445  -1.281  0.00  0.00           H  
+ATOM     36  N   TYR A   3      -4.354   3.455  -0.111  0.00  0.00           N  
+ATOM     37  CA  TYR A   3      -3.690   2.738   0.981  0.00  0.00           C  
+ATOM     38  C   TYR A   3      -4.102   1.256   1.074  0.00  0.00           C  
+ATOM     39  O   TYR A   3      -3.291   0.409   1.442  0.00  0.00           O  
+ATOM     40  CB  TYR A   3      -3.964   3.472   2.302  0.00  0.00           C  
+ATOM     41  CG  TYR A   3      -2.824   3.339   3.290  0.00  0.00           C  
+ATOM     42  CD1 TYR A   3      -1.820   4.326   3.332  0.00  0.00           C  
+ATOM     43  CD2 TYR A   3      -2.746   2.217   4.138  0.00  0.00           C  
+ATOM     44  CE1 TYR A   3      -0.725   4.185   4.205  0.00  0.00           C  
+ATOM     45  CE2 TYR A   3      -1.657   2.076   5.018  0.00  0.00           C  
+ATOM     46  CZ  TYR A   3      -0.639   3.053   5.043  0.00  0.00           C  
+ATOM     47  OH  TYR A   3       0.433   2.881   5.861  0.00  0.00           O  
+ATOM     48  H   TYR A   3      -4.934   4.245   0.120  0.00  0.00           H  
+ATOM     49  HA  TYR A   3      -2.615   2.768   0.796  0.00  0.00           H  
+ATOM     50 1HB  TYR A   3      -4.117   4.513   2.091  0.00  0.00           H  
+ATOM     51 2HB  TYR A   3      -4.886   3.096   2.750  0.00  0.00           H  
+ATOM     52  HD1 TYR A   3      -1.877   5.200   2.695  0.00  0.00           H  
+ATOM     53  HD2 TYR A   3      -3.513   1.456   4.101  0.00  0.00           H  
+ATOM     54  HE1 TYR A   3       0.033   4.952   4.233  0.00  0.00           H  
+ATOM     55  HE2 TYR A   3      -1.576   1.221   5.669  0.00  0.00           H  
+ATOM     56  HH  TYR A   3       1.187   3.395   5.567  0.00  0.00           H  
+ATOM     57  N   ILE A   4      -5.342   0.925   0.689  0.00  0.00           N  
+ATOM     58  CA  ILE A   4      -5.857  -0.449   0.613  0.00  0.00           C  
+ATOM     59  C   ILE A   4      -5.089  -1.221  -0.470  0.00  0.00           C  
+ATOM     60  O   ILE A   4      -4.621  -2.334  -0.226  0.00  0.00           O  
+ATOM     61  CB  ILE A   4      -7.386  -0.466   0.343  0.00  0.00           C  
+ATOM     62  CG1 ILE A   4      -8.197   0.540   1.197  0.00  0.00           C  
+ATOM     63  CG2 ILE A   4      -7.959  -1.884   0.501  0.00  0.00           C  
+ATOM     64  CD1 ILE A   4      -8.019   0.412   2.715  0.00  0.00           C  
+ATOM     65  H   ILE A   4      -5.906   1.656   0.283  0.00  0.00           H  
+ATOM     66  HA  ILE A   4      -5.670  -0.941   1.568  0.00  0.00           H  
+ATOM     67  HB  ILE A   4      -7.554  -0.192  -0.697  0.00  0.00           H  
+ATOM     68 1HG1 ILE A   4      -7.900   1.531   0.912  0.00  0.00           H  
+ATOM     69 2HG1 ILE A   4      -9.257   0.424   0.964  0.00  0.00           H  
+ATOM     70 1HG2 ILE A   4      -7.509  -2.555  -0.232  0.00  0.00           H  
+ATOM     71 2HG2 ILE A   4      -7.759  -2.271   1.501  0.00  0.00           H  
+ATOM     72 3HG2 ILE A   4      -9.036  -1.871   0.332  0.00  0.00           H  
+ATOM     73 1HD1 ILE A   4      -8.306  -0.585   3.049  0.00  0.00           H  
+ATOM     74 2HD1 ILE A   4      -6.983   0.606   2.995  0.00  0.00           H  
+ATOM     75 3HD1 ILE A   4      -8.656   1.144   3.213  0.00  0.00           H  
+ATOM     76  N   GLN A   5      -4.907  -0.601  -1.645  0.00  0.00           N  
+ATOM     77  CA  GLN A   5      -4.122  -1.167  -2.743  0.00  0.00           C  
+ATOM     78  C   GLN A   5      -2.629  -1.321  -2.390  0.00  0.00           C  
+ATOM     79  O   GLN A   5      -1.986  -2.240  -2.884  0.00  0.00           O  
+ATOM     80  CB  GLN A   5      -4.292  -0.313  -4.013  0.00  0.00           C  
+ATOM     81  CG  GLN A   5      -4.244  -1.171  -5.290  0.00  0.00           C  
+ATOM     82  CD  GLN A   5      -5.576  -1.860  -5.585  0.00  0.00           C  
+ATOM     83  OE1 GLN A   5      -5.769  -3.044  -5.335  0.00  0.00           O  
+ATOM     84  NE2 GLN A   5      -6.532  -1.146  -6.152  0.00  0.00           N  
+ATOM     85  H   GLN A   5      -5.327   0.318  -1.763  0.00  0.00           H  
+ATOM     86  HA  GLN A   5      -4.517  -2.162  -2.940  0.00  0.00           H  
+ATOM     87 1HB  GLN A   5      -5.238   0.191  -3.969  0.00  0.00           H  
+ATOM     88 2HB  GLN A   5      -3.492   0.429  -4.053  0.00  0.00           H  
+ATOM     89 1HG  GLN A   5      -3.993  -0.539  -6.120  0.00  0.00           H  
+ATOM     90 2HG  GLN A   5      -3.458  -1.923  -5.205  0.00  0.00           H  
+ATOM     91 1HE2 GLN A   5      -6.389  -0.184  -6.408  0.00  0.00           H  
+ATOM     92 2HE2 GLN A   5      -7.392  -1.635  -6.335  0.00  0.00           H  
+ATOM     93  N   TRP A   6      -2.074  -0.459  -1.528  0.00  0.00           N  
+ATOM     94  CA  TRP A   6      -0.716  -0.631  -0.993  0.00  0.00           C  
+ATOM     95  C   TRP A   6      -0.631  -1.766   0.044  0.00  0.00           C  
+ATOM     96  O   TRP A   6       0.295  -2.579  -0.004  0.00  0.00           O  
+ATOM     97  CB  TRP A   6      -0.221   0.703  -0.417  0.00  0.00           C  
+ATOM     98  CG  TRP A   6       1.148   0.652   0.194  0.00  0.00           C  
+ATOM     99  CD1 TRP A   6       2.319   0.664  -0.482  0.00  0.00           C  
+ATOM    100  CD2 TRP A   6       1.508   0.564   1.606  0.00  0.00           C  
+ATOM    101  NE1 TRP A   6       3.371   0.560   0.411  0.00  0.00           N  
+ATOM    102  CE2 TRP A   6       2.928   0.515   1.710  0.00  0.00           C  
+ATOM    103  CE3 TRP A   6       0.779   0.524   2.812  0.00  0.00           C  
+ATOM    104  CZ2 TRP A   6       3.599   0.445   2.938  0.00  0.00           C  
+ATOM    105  CZ3 TRP A   6       1.439   0.433   4.053  0.00  0.00           C  
+ATOM    106  CH2 TRP A   6       2.842   0.407   4.120  0.00  0.00           C  
+ATOM    107  H   TRP A   6      -2.624   0.343  -1.242  0.00  0.00           H  
+ATOM    108  HA  TRP A   6      -0.052  -0.908  -1.813  0.00  0.00           H  
+ATOM    109 1HB  TRP A   6      -0.206   1.425  -1.211  0.00  0.00           H  
+ATOM    110 2HB  TRP A   6      -0.921   1.044   0.344  0.00  0.00           H  
+ATOM    111  HD1 TRP A   6       2.412   0.733  -1.558  0.00  0.00           H  
+ATOM    112  HE1 TRP A   6       4.360   0.536   0.156  0.00  0.00           H  
+ATOM    113  HE3 TRP A   6      -0.299   0.571   2.773  0.00  0.00           H  
+ATOM    114  HZ2 TRP A   6       4.679   0.418   2.961  0.00  0.00           H  
+ATOM    115  HZ3 TRP A   6       0.862   0.400   4.966  0.00  0.00           H  
+ATOM    116  HH2 TRP A   6       3.334   0.360   5.081  0.00  0.00           H  
+ATOM    117  N   LEU A   7      -1.600  -1.860   0.967  0.00  0.00           N  
+ATOM    118  CA  LEU A   7      -1.641  -2.932   1.963  0.00  0.00           C  
+ATOM    119  C   LEU A   7      -1.847  -4.319   1.342  0.00  0.00           C  
+ATOM    120  O   LEU A   7      -1.144  -5.248   1.742  0.00  0.00           O  
+ATOM    121  CB  LEU A   7      -2.710  -2.645   3.033  0.00  0.00           C  
+ATOM    122  CG  LEU A   7      -2.301  -1.579   4.069  0.00  0.00           C  
+ATOM    123  CD1 LEU A   7      -3.475  -1.323   5.018  0.00  0.00           C  
+ATOM    124  CD2 LEU A   7      -1.093  -2.007   4.914  0.00  0.00           C  
+ATOM    125  H   LEU A   7      -2.316  -1.137   0.994  0.00  0.00           H  
+ATOM    126  HA  LEU A   7      -0.666  -2.978   2.445  0.00  0.00           H  
+ATOM    127 1HB  LEU A   7      -3.600  -2.308   2.537  0.00  0.00           H  
+ATOM    128 2HB  LEU A   7      -2.921  -3.571   3.572  0.00  0.00           H  
+ATOM    129  HG  LEU A   7      -2.061  -0.649   3.560  0.00  0.00           H  
+ATOM    130 1HD1 LEU A   7      -4.343  -0.992   4.449  0.00  0.00           H  
+ATOM    131 2HD1 LEU A   7      -3.725  -2.237   5.560  0.00  0.00           H  
+ATOM    132 3HD1 LEU A   7      -3.211  -0.549   5.739  0.00  0.00           H  
+ATOM    133 1HD2 LEU A   7      -1.270  -2.989   5.354  0.00  0.00           H  
+ATOM    134 2HD2 LEU A   7      -0.195  -2.045   4.300  0.00  0.00           H  
+ATOM    135 3HD2 LEU A   7      -0.922  -1.286   5.712  0.00  0.00           H  
+ATOM    136  N   LYS A   8      -2.753  -4.481   0.360  0.00  0.00           N  
+ATOM    137  CA  LYS A   8      -3.024  -5.791  -0.269  0.00  0.00           C  
+ATOM    138  C   LYS A   8      -1.796  -6.427  -0.937  0.00  0.00           C  
+ATOM    139  O   LYS A   8      -1.719  -7.648  -1.030  0.00  0.00           O  
+ATOM    140  CB  LYS A   8      -4.224  -5.697  -1.232  0.00  0.00           C  
+ATOM    141  CG  LYS A   8      -3.930  -5.009  -2.577  0.00  0.00           C  
+ATOM    142  CD  LYS A   8      -3.682  -5.986  -3.736  0.00  0.00           C  
+ATOM    143  CE  LYS A   8      -3.494  -5.199  -5.039  0.00  0.00           C  
+ATOM    144  NZ  LYS A   8      -4.563  -5.483  -6.023  0.00  0.00           N  
+ATOM    145  H   LYS A   8      -3.321  -3.675   0.097  0.00  0.00           H  
+ATOM    146  HA  LYS A   8      -3.309  -6.478   0.529  0.00  0.00           H  
+ATOM    147 1HB  LYS A   8      -4.565  -6.694  -1.436  0.00  0.00           H  
+ATOM    148 2HB  LYS A   8      -5.019  -5.143  -0.731  0.00  0.00           H  
+ATOM    149 1HG  LYS A   8      -4.769  -4.390  -2.830  0.00  0.00           H  
+ATOM    150 2HG  LYS A   8      -3.062  -4.368  -2.469  0.00  0.00           H  
+ATOM    151 1HD  LYS A   8      -2.799  -6.562  -3.536  0.00  0.00           H  
+ATOM    152 2HD  LYS A   8      -4.524  -6.674  -3.818  0.00  0.00           H  
+ATOM    153 1HE  LYS A   8      -3.502  -4.150  -4.813  0.00  0.00           H  
+ATOM    154 2HE  LYS A   8      -2.511  -5.439  -5.457  0.00  0.00           H  
+ATOM    155 1HZ  LYS A   8      -4.621  -6.474  -6.211  0.00  0.00           H  
+ATOM    156 2HZ  LYS A   8      -5.442  -5.124  -5.657  0.00  0.00           H  
+ATOM    157 3HZ  LYS A   8      -4.382  -4.983  -6.881  0.00  0.00           H  
+ATOM    158  N   ASP A   9      -0.828  -5.607  -1.355  0.00  0.00           N  
+ATOM    159  CA  ASP A   9       0.466  -6.016  -1.905  0.00  0.00           C  
+ATOM    160  C   ASP A   9       1.481  -6.464  -0.832  0.00  0.00           C  
+ATOM    161  O   ASP A   9       2.545  -6.971  -1.194  0.00  0.00           O  
+ATOM    162  CB  ASP A   9       1.033  -4.839  -2.724  0.00  0.00           C  
+ATOM    163  CG  ASP A   9       0.672  -4.906  -4.210  0.00  0.00           C  
+ATOM    164  OD1 ASP A   9      -0.532  -5.051  -4.522  0.00  0.00           O  
+ATOM    165  OD2 ASP A   9       1.627  -4.815  -5.017  0.00  0.00           O  
+ATOM    166  H   ASP A   9      -1.010  -4.616  -1.291  0.00  0.00           H  
+ATOM    167  HA  ASP A   9       0.319  -6.867  -2.574  0.00  0.00           H  
+ATOM    168 1HB  ASP A   9       0.644  -3.924  -2.320  0.00  0.00           H  
+ATOM    169 2HB  ASP A   9       2.116  -4.837  -2.650  0.00  0.00           H  
+ATOM    170  N   GLY A  10       1.185  -6.278   0.464  0.00  0.00           N  
+ATOM    171  CA  GLY A  10       2.060  -6.618   1.593  0.00  0.00           C  
+ATOM    172  C   GLY A  10       2.628  -5.412   2.353  0.00  0.00           C  
+ATOM    173  O   GLY A  10       3.496  -5.594   3.208  0.00  0.00           O  
+ATOM    174  H   GLY A  10       0.265  -5.908   0.693  0.00  0.00           H  
+ATOM    175 1HA  GLY A  10       1.486  -7.214   2.304  0.00  0.00           H  
+ATOM    176 2HA  GLY A  10       2.897  -7.228   1.252  0.00  0.00           H  
+ATOM    177  N   GLY A  11       2.172  -4.187   2.055  0.00  0.00           N  
+ATOM    178  CA  GLY A  11       2.626  -2.967   2.723  0.00  0.00           C  
+ATOM    179  C   GLY A  11       4.157  -2.802   2.654  0.00  0.00           C  
+ATOM    180  O   GLY A  11       4.710  -2.829   1.551  0.00  0.00           O  
+ATOM    181  H   GLY A  11       1.481  -4.089   1.319  0.00  0.00           H  
+ATOM    182 1HA  GLY A  11       2.164  -2.109   2.237  0.00  0.00           H  
+ATOM    183 2HA  GLY A  11       2.280  -2.997   3.753  0.00  0.00           H  
+ATOM    184  N   PRO A  12       4.871  -2.651   3.794  0.00  0.00           N  
+ATOM    185  CA  PRO A  12       6.333  -2.533   3.806  0.00  0.00           C  
+ATOM    186  C   PRO A  12       7.058  -3.729   3.165  0.00  0.00           C  
+ATOM    187  O   PRO A  12       8.139  -3.562   2.601  0.00  0.00           O  
+ATOM    188  CB  PRO A  12       6.740  -2.387   5.279  0.00  0.00           C  
+ATOM    189  CG  PRO A  12       5.460  -1.952   5.987  0.00  0.00           C  
+ATOM    190  CD  PRO A  12       4.362  -2.615   5.160  0.00  0.00           C  
+ATOM    191  HA  PRO A  12       6.611  -1.626   3.267  0.00  0.00           H  
+ATOM    192 1HB  PRO A  12       7.091  -3.323   5.670  0.00  0.00           H  
+ATOM    193 2HB  PRO A  12       7.531  -1.647   5.403  0.00  0.00           H  
+ATOM    194 1HG  PRO A  12       5.443  -2.302   7.001  0.00  0.00           H  
+ATOM    195 2HG  PRO A  12       5.358  -0.867   5.929  0.00  0.00           H  
+ATOM    196 1HD  PRO A  12       4.173  -3.609   5.516  0.00  0.00           H  
+ATOM    197 2HD  PRO A  12       3.440  -2.042   5.246  0.00  0.00           H  
+ATOM    198  N   SER A  13       6.463  -4.929   3.205  0.00  0.00           N  
+ATOM    199  CA  SER A  13       7.049  -6.179   2.704  0.00  0.00           C  
+ATOM    200  C   SER A  13       6.897  -6.369   1.185  0.00  0.00           C  
+ATOM    201  O   SER A  13       7.025  -7.488   0.697  0.00  0.00           O  
+ATOM    202  CB  SER A  13       6.458  -7.371   3.472  0.00  0.00           C  
+ATOM    203  OG  SER A  13       6.763  -7.264   4.850  0.00  0.00           O  
+ATOM    204  H   SER A  13       5.535  -4.999   3.613  0.00  0.00           H  
+ATOM    205  HA  SER A  13       8.121  -6.159   2.903  0.00  0.00           H  
+ATOM    206 1HB  SER A  13       5.393  -7.382   3.344  0.00  0.00           H  
+ATOM    207 2HB  SER A  13       6.880  -8.302   3.093  0.00  0.00           H  
+ATOM    208  HG  SER A  13       7.707  -7.394   4.970  0.00  0.00           H  
+ATOM    209  N   SER A  14       6.637  -5.290   0.434  0.00  0.00           N  
+ATOM    210  CA  SER A  14       6.389  -5.315  -1.015  0.00  0.00           C  
+ATOM    211  C   SER A  14       7.332  -4.405  -1.823  0.00  0.00           C  
+ATOM    212  O   SER A  14       7.082  -4.123  -2.993  0.00  0.00           O  
+ATOM    213  CB  SER A  14       4.914  -4.993  -1.265  0.00  0.00           C  
+ATOM    214  OG  SER A  14       4.431  -5.743  -2.358  0.00  0.00           O  
+ATOM    215  H   SER A  14       6.509  -4.415   0.930  0.00  0.00           H  
+ATOM    216  HA  SER A  14       6.562  -6.329  -1.378  0.00  0.00           H  
+ATOM    217 1HB  SER A  14       4.344  -5.236  -0.389  0.00  0.00           H  
+ATOM    218 2HB  SER A  14       4.778  -3.934  -1.457  0.00  0.00           H  
+ATOM    219  HG  SER A  14       3.714  -6.324  -1.987  0.00  0.00           H  
+ATOM    220  N   GLY A  15       8.419  -3.920  -1.202  0.00  0.00           N  
+ATOM    221  CA  GLY A  15       9.451  -3.116  -1.870  0.00  0.00           C  
+ATOM    222  C   GLY A  15       8.984  -1.725  -2.316  0.00  0.00           C  
+ATOM    223  O   GLY A  15       9.539  -1.177  -3.267  0.00  0.00           O  
+ATOM    224  H   GLY A  15       8.573  -4.210  -0.246  0.00  0.00           H  
+ATOM    225 1HA  GLY A  15      10.297  -2.987  -1.194  0.00  0.00           H  
+ATOM    226 2HA  GLY A  15       9.805  -3.652  -2.752  0.00  0.00           H  
+ATOM    227  N   ARG A  16       7.956  -1.164  -1.660  0.00  0.00           N  
+ATOM    228  CA  ARG A  16       7.289   0.084  -2.054  0.00  0.00           C  
+ATOM    229  C   ARG A  16       6.855   0.916  -0.829  0.00  0.00           C  
+ATOM    230  O   ARG A  16       6.222   0.366   0.076  0.00  0.00           O  
+ATOM    231  CB  ARG A  16       6.110  -0.243  -2.994  0.00  0.00           C  
+ATOM    232  CG  ARG A  16       5.046  -1.171  -2.378  0.00  0.00           C  
+ATOM    233  CD  ARG A  16       3.923  -1.592  -3.338  0.00  0.00           C  
+ATOM    234  NE  ARG A  16       4.251  -2.811  -4.100  0.00  0.00           N  
+ATOM    235  CZ  ARG A  16       4.859  -2.914  -5.274  0.00  0.00           C  
+ATOM    236  NH1 ARG A  16       5.289  -1.864  -5.937  0.00  0.00           N  
+ATOM    237  NH2 ARG A  16       5.035  -4.095  -5.809  0.00  0.00           N  
+ATOM    238  H   ARG A  16       7.579  -1.676  -0.874  0.00  0.00           H  
+ATOM    239  HA  ARG A  16       8.009   0.663  -2.630  0.00  0.00           H  
+ATOM    240 1HB  ARG A  16       5.634   0.678  -3.269  0.00  0.00           H  
+ATOM    241 2HB  ARG A  16       6.524  -0.720  -3.880  0.00  0.00           H  
+ATOM    242 1HG  ARG A  16       5.538  -2.059  -2.031  0.00  0.00           H  
+ATOM    243 2HG  ARG A  16       4.579  -0.652  -1.549  0.00  0.00           H  
+ATOM    244 1HD  ARG A  16       3.033  -1.774  -2.766  0.00  0.00           H  
+ATOM    245 2HD  ARG A  16       3.669  -0.765  -4.003  0.00  0.00           H  
+ATOM    246  HE  ARG A  16       3.963  -3.694  -3.698  0.00  0.00           H  
+ATOM    247 1HH1 ARG A  16       5.150  -0.962  -5.521  0.00  0.00           H  
+ATOM    248 2HH1 ARG A  16       5.761  -1.962  -6.815  0.00  0.00           H  
+ATOM    249 1HH2 ARG A  16       4.649  -4.894  -5.327  0.00  0.00           H  
+ATOM    250 2HH2 ARG A  16       5.508  -4.205  -6.684  0.00  0.00           H  
+ATOM    251  N   PRO A  17       7.156   2.230  -0.780  0.00  0.00           N  
+ATOM    252  CA  PRO A  17       6.782   3.088   0.345  0.00  0.00           C  
+ATOM    253  C   PRO A  17       5.261   3.331   0.395  0.00  0.00           C  
+ATOM    254  O   PRO A  17       4.586   3.165  -0.624  0.00  0.00           O  
+ATOM    255  CB  PRO A  17       7.554   4.394   0.119  0.00  0.00           C  
+ATOM    256  CG  PRO A  17       7.677   4.474  -1.401  0.00  0.00           C  
+ATOM    257  CD  PRO A  17       7.820   3.010  -1.816  0.00  0.00           C  
+ATOM    258  HA  PRO A  17       7.107   2.628   1.279  0.00  0.00           H  
+ATOM    259 1HB  PRO A  17       7.009   5.234   0.505  0.00  0.00           H  
+ATOM    260 2HB  PRO A  17       8.548   4.308   0.561  0.00  0.00           H  
+ATOM    261 1HG  PRO A  17       6.800   4.914  -1.836  0.00  0.00           H  
+ATOM    262 2HG  PRO A  17       8.540   5.066  -1.707  0.00  0.00           H  
+ATOM    263 1HD  PRO A  17       7.349   2.844  -2.766  0.00  0.00           H  
+ATOM    264 2HD  PRO A  17       8.876   2.739  -1.855  0.00  0.00           H  
+ATOM    265  N   PRO A  18       4.710   3.739   1.555  0.00  0.00           N  
+ATOM    266  CA  PRO A  18       3.287   4.031   1.686  0.00  0.00           C  
+ATOM    267  C   PRO A  18       2.901   5.305   0.913  0.00  0.00           C  
+ATOM    268  O   PRO A  18       3.684   6.256   0.871  0.00  0.00           O  
+ATOM    269  CB  PRO A  18       3.035   4.190   3.187  0.00  0.00           C  
+ATOM    270  CG  PRO A  18       4.385   4.655   3.729  0.00  0.00           C  
+ATOM    271  CD  PRO A  18       5.393   3.949   2.823  0.00  0.00           C  
+ATOM    272  HA  PRO A  18       2.719   3.181   1.316  0.00  0.00           H  
+ATOM    273 1HB  PRO A  18       2.274   4.924   3.372  0.00  0.00           H  
+ATOM    274 2HB  PRO A  18       2.781   3.223   3.618  0.00  0.00           H  
+ATOM    275 1HG  PRO A  18       4.482   5.721   3.654  0.00  0.00           H  
+ATOM    276 2HG  PRO A  18       4.518   4.377   4.775  0.00  0.00           H  
+ATOM    277 1HD  PRO A  18       6.262   4.562   2.682  0.00  0.00           H  
+ATOM    278 2HD  PRO A  18       5.662   2.983   3.253  0.00  0.00           H  
+ATOM    279  N   PRO A  19       1.688   5.360   0.336  0.00  0.00           N  
+ATOM    280  CA  PRO A  19       1.185   6.543  -0.353  0.00  0.00           C  
+ATOM    281  C   PRO A  19       0.715   7.607   0.655  0.00  0.00           C  
+ATOM    282  O   PRO A  19      -0.124   7.324   1.513  0.00  0.00           O  
+ATOM    283  CB  PRO A  19       0.048   6.014  -1.229  0.00  0.00           C  
+ATOM    284  CG  PRO A  19      -0.519   4.852  -0.412  0.00  0.00           C  
+ATOM    285  CD  PRO A  19       0.716   4.275   0.272  0.00  0.00           C  
+ATOM    286  HA  PRO A  19       1.961   6.966  -0.991  0.00  0.00           H  
+ATOM    287 1HB  PRO A  19      -0.697   6.770  -1.389  0.00  0.00           H  
+ATOM    288 2HB  PRO A  19       0.463   5.630  -2.162  0.00  0.00           H  
+ATOM    289 1HG  PRO A  19      -1.232   5.201   0.310  0.00  0.00           H  
+ATOM    290 2HG  PRO A  19      -1.019   4.114  -1.041  0.00  0.00           H  
+ATOM    291 1HD  PRO A  19       0.470   3.937   1.260  0.00  0.00           H  
+ATOM    292 2HD  PRO A  19       1.121   3.461  -0.329  0.00  0.00           H  
+ATOM    293  N   SER A  20       1.271   8.822   0.549  0.00  0.00           N  
+ATOM    294  CA  SER A  20       0.852  10.027   1.285  0.00  0.00           C  
+ATOM    295  C   SER A  20      -0.406  10.657   0.683  0.00  0.00           C  
+ATOM    296  O   SER A  20      -0.387  10.916  -0.540  0.00  0.00           O  
+ATOM    297  CB  SER A  20       1.972  11.071   1.284  0.00  0.00           C  
+ATOM    298  OG  SER A  20       3.120  10.541   1.911  0.00  0.00           O  
+ATOM    299  OXT SER A  20      -1.341  10.903   1.473  0.00  0.00           O  
+ATOM    300  H   SER A  20       1.969   8.961  -0.165  0.00  0.00           H  
+ATOM    301  HA  SER A  20       0.601   9.760   2.310  0.00  0.00           H  
+ATOM    302 1HB  SER A  20       2.210  11.338   0.272  0.00  0.00           H  
+ATOM    303 2HB  SER A  20       1.636  11.959   1.824  0.00  0.00           H  
+ATOM    304  HG  SER A  20       2.831  10.040   2.676  0.00  0.00           H  
+TER     305      SER A  20                                                      
+END                                                                             

diff --git a/ctest/1l2y_micro.inp b/ctest/1l2y_micro.inp
new file mode 100644 (file)
index 0000000..2c9162b
--- /dev/null
+++ b/ctest/1l2y_micro.inp
@@ -0,0 +1,27 @@
+1L2Y microcanonical simulation with VTS algorithm in ff_1l2y
+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        &
+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
+1L2Y.pdb
+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
+  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

diff --git a/ctest/prota_MIN_CART.inp b/ctest/prota_MIN_CART.inp
new file mode 100644 (file)
index 0000000..df0c2b3
--- /dev/null
+++ b/ctest/prota_MIN_CART.inp
@@ -0,0 +1,12 @@
+Test energii - 1bdd - pdbstart
+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        &
+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
+ 0
+ 0

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index e8107d7..3cd5b16 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -6,10 +6,48 @@
 #----------------------------------------
 # variables
 
-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 
-file=$1                                        # Output file to search energy value from
+if [[ "$2" =~ "MPI" ]]; then
+ file=$1.out_GB000
+ file_stat=$1_GB000.stat
+else
+ file=$1.out_GB                                        # Output file to search energy value from
+ file_stat=$1_GB.stat
+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  
+elif [ "$1" == "prota_MIN_CART" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ 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}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+   exit 1
+ fi
+elif [ "$1" == "1l2y_micro" ]; then
+ 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=${array[0]}-103.162;if(0>a)a*=-1;a"|bc -l` 'from reference ave etot 103.162 greater than 5.0'
+  exit 1
+ elif [ `echo "a=${array[1]};a>0.01"|bc -l` != "0" ]; then
+  echo 'standard deviation greater than 0.01'
+  exit 1
+ else
+  exit 0
+ fi
+else
+ exit 1
+fi
+
+
 
 function floating(){
     echo $1 | sed -e 's/[eE]+/*10^/'
@@ -26,7 +64,7 @@ if [ ! -f $file ]; then
 fi
 
 # Check if energy value is not a number
-grepene=`grep ETOT $file| awk '{print $2}'`
+grepene=`grep ETOT $file|tail -1| awk '{print $2}'`
 if [[ $grepene == "NaN" ]]; then
     echo "CRITICAL: energy is NaN"
     exit 2

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 78ffb5c..77d4834 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -388,19 +388,21 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
-if(NOT UNRES_WITH_MPI)
- set(prota_unres_energy_output "prota_ENE.out_GB")
- set(fgprocs "1")
-else(NOT UNRES_WITH_MPI)
- set(prota_unres_energy_output "prota_ENE.out_GB000")
- set(fgprocs "2")
-endif(NOT UNRES_WITH_MPI)
-
 #=========================================
 #  test_prota_E0LL2Y.sh
 #=========================================
@@ -408,8 +410,8 @@ endif(NOT UNRES_WITH_MPI)
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB
-export FGPROCS=${fgprocs}
-export PREFIX=prota_ENE
+export FGPROCS=$2
+export PREFIX=$1
 #-----------------------------------------------------------------------------
 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 #-----------------------------------------------------------------------------
@@ -430,7 +432,7 @@ export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
 $UNRES_BIN
-./prota_unres_energy_check.sh ${prota_unres_energy_output}
+./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 ")
 
 #
@@ -453,7 +455,9 @@ if(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "GAB")
  
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME UNRES_MD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh )
+    add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
+    add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 else(NOT UNRES_WITH_MPI)
@@ -463,7 +467,9 @@ else(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "GAB")
 
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME UNRES_MD_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh )
+    add_test(NAME UNRES_ENE_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
+    add_test(NAME UNRES_MIN_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+    add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)