Index: tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb
===================================================================
--- tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
+++ tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
@@ -0,0 +1,812 @@
+REMARK created by molecuilder on Tue Feb 16 16:03:00 2016, time step 0
+HETATM    1 C   0non 01          3.589   2.621   4.136  0.00  0.00           C 0
+HETATM    2 C   0non 01          2.997   1.877   2.963  0.00  0.00           C 0
+HETATM    3 C   0non 01          4.076   1.437   2.001  0.00  0.00           C 0
+HETATM    4 C   0non 01          4.864   2.661   1.577  0.00  0.00           C 0
+HETATM    5 C   0non 01          5.440   3.347   2.807  0.00  0.00           C 0
+HETATM    6 C   0non 01          6.180   4.629   2.464  0.00  0.00           C 0
+HETATM    7 O   0non 01          4.409   3.705   3.719  0.00  0.00           O 0
+HETATM    8 O   0non 01          2.274   0.735   3.430  0.00  0.00           O 0
+HETATM    9 O   0non 01          3.467   0.838   0.859  0.00  0.00           O 0
+HETATM   10 O   0non 01          5.904   2.228   0.699  0.00  0.00           O 0
+HETATM   11 O   0non 01          6.619   5.228   3.685  0.00  0.00           O 0
+HETATM   12 C   0non 01          3.625   3.961   8.419  0.00  0.00           C 0
+HETATM   13 C   0non 01          2.465   3.394   7.627  0.00  0.00           C 0
+HETATM   14 C   0non 01          2.889   2.263   6.717  0.00  0.00           C 0
+HETATM   15 C   0non 01          4.019   2.783   5.844  0.00  0.00           C 0
+HETATM   16 C   0non 01          5.167   3.141   6.783  0.00  0.00           C 0
+HETATM   17 C   0non 01          6.410   3.610   6.040  0.00  0.00           C 0
+HETATM   18 O   0non 01          4.775   4.219   7.624  0.00  0.00           O 0
+HETATM   19 O   0non 01          1.449   2.910   8.503  0.00  0.00           O 0
+HETATM   20 O   0non 01          1.763   1.855   5.941  0.00  0.00           O 0
+HETATM   21 O   0non 01          4.411   1.773   4.931  0.00  0.00           O 0
+HETATM   22 O   0non 01          7.364   4.053   7.006  0.00  0.00           O 0
+HETATM   23 C   0non 01          3.382   3.876  13.568  0.00  0.00           C 0
+HETATM   24 C   0non 01          2.521   2.864  12.843  0.00  0.00           C 0
+HETATM   25 C   0non 01          3.151   2.319  11.579  0.00  0.00           C 0
+HETATM   26 C   0non 01          3.568   3.525  10.753  0.00  0.00           C 0
+HETATM   27 C   0non 01          4.634   4.252  11.564  0.00  0.00           C 0
+HETATM   28 C   0non 01          5.305   5.406  10.836  0.00  0.00           C 0
+HETATM   29 O   0non 01          4.030   4.812  12.719  0.00  0.00           O 0
+HETATM   30 O   0non 01          2.166   1.787  13.711  0.00  0.00           O 0
+HETATM   31 O   0non 01          2.166   1.556  10.880  0.00  0.00           O 0
+HETATM   32 O   0non 01          4.034   3.099   9.478  0.00  0.00           O 0
+HETATM   33 O   0non 01          6.192   6.052  11.751  0.00  0.00           O 0
+HETATM   34 C   0non 01          4.978   4.467  18.391  0.00  0.00           C 0
+HETATM   35 C   0non 01          3.585   4.316  17.805  0.00  0.00           C 0
+HETATM   36 C   0non 01          3.552   3.357  16.640  0.00  0.00           C 0
+HETATM   37 C   0non 01          4.525   3.934  15.625  0.00  0.00           C 0
+HETATM   38 C   0non 01          5.900   3.759  16.267  0.00  0.00           C 0
+HETATM   39 C   0non 01          7.026   4.153  15.323  0.00  0.00           C 0
+HETATM   40 O   0non 01          6.009   4.603  17.411  0.00  0.00           O 0
+HETATM   41 C   0non 01          1.848   3.619  42.321  0.00  0.00           C 0
+HETATM   42 O   0non 01          2.618   3.855  18.747  0.00  0.00           O 0
+HETATM   43 O   0non 01          2.207   3.280  16.173  0.00  0.00           O 0
+HETATM   44 O   0non 01          4.394   3.273  14.375  0.00  0.00           O 0
+HETATM   45 O   0non 01          8.259   4.066  16.040  0.00  0.00           O 0
+HETATM   46 C   0non 01          1.245   2.571  41.417  0.00  0.00           C 0
+HETATM   47 C   0non 01          2.105   2.264  40.209  0.00  0.00           C 0
+HETATM   48 C   0non 01          2.434   3.575  39.511  0.00  0.00           C 0
+HETATM   49 C   0non 01          4.108   3.611  23.288  0.00  0.00           C 0
+HETATM   50 C   0non 01          3.467   2.628  22.323  0.00  0.00           C 0
+HETATM   51 C   0non 01          4.319   2.254  21.128  0.00  0.00           C 0
+HETATM   52 C   0non 01          4.825   3.575  20.574  0.00  0.00           C 0
+HETATM   53 C   0non 01          5.787   4.105  21.630  0.00  0.00           C 0
+HETATM   54 C   0non 01          6.643   5.280  21.188  0.00  0.00           C 0
+HETATM   55 O   0non 01          5.006   4.567  22.726  0.00  0.00           O 0
+HETATM   56 O   0non 01          3.036   1.441  22.989  0.00  0.00           O 0
+HETATM   57 O   0non 01          3.504   1.569  20.174  0.00  0.00           O 0
+HETATM   58 O   0non 01          5.360   3.407  19.266  0.00  0.00           O 0
+HETATM   59 O   0non 01          7.451   5.681  22.297  0.00  0.00           O 0
+HETATM   60 C   0non 01          4.144   3.871  28.415  0.00  0.00           C 0
+HETATM   61 C   0non 01          2.973   3.656  27.483  0.00  0.00           C 0
+HETATM   62 C   0non 01          3.353   2.854  26.261  0.00  0.00           C 0
+HETATM   63 C   0non 01          4.517   3.581  25.606  0.00  0.00           C 0
+HETATM   64 C   0non 01          5.673   3.510  26.598  0.00  0.00           C 0
+HETATM   65 C   0non 01          6.955   4.105  26.037  0.00  0.00           C 0
+HETATM   66 O   0non 01          5.342   4.273  27.753  0.00  0.00           O 0
+HETATM   67 O   0non 01          1.909   2.973  28.145  0.00  0.00           O 0
+HETATM   68 O   0non 01          2.211   2.771  25.412  0.00  0.00           O 0
+HETATM   69 O   0non 01          4.825   2.987  24.352  0.00  0.00           O 0
+HETATM   70 O   0non 01          7.936   4.106  27.076  0.00  0.00           O 0
+HETATM   71 C   0non 01          3.767   3.316  33.242  0.00  0.00           C 0
+HETATM   72 C   0non 01          2.919   2.320  32.493  0.00  0.00           C 0
+HETATM   73 C   0non 01          3.552   1.881  31.191  0.00  0.00           C 0
+HETATM   74 C   0non 01          3.902   3.125  30.388  0.00  0.00           C 0
+HETATM   75 C   0non 01          4.865   3.966  31.220  0.00  0.00           C 0
+HETATM   76 C   0non 01          5.345   5.241  30.544  0.00  0.00           C 0
+HETATM   77 O   0non 01          4.225   4.381  32.421  0.00  0.00           O 0
+HETATM   78 O   0non 01          2.665   1.186  33.325  0.00  0.00           O 0
+HETATM   79 O   0non 01          2.600   1.095  30.471  0.00  0.00           O 0
+HETATM   80 O   0non 01          4.473   2.702  29.156  0.00  0.00           O 0
+HETATM   81 O   0non 01          6.144   5.972  31.477  0.00  0.00           O 0
+HETATM   82 C   0non 01          2.997   4.144  37.270  0.00  0.00           C 0
+HETATM   83 C   0non 01          2.187   3.482  36.169  0.00  0.00           C 0
+HETATM   84 C   0non 01          3.009   2.607  35.248  0.00  0.00           C 0
+HETATM   85 C   0non 01          4.198   3.436  34.797  0.00  0.00           C 0
+HETATM   86 C   0non 01          5.013   3.709  36.055  0.00  0.00           C 0
+HETATM   87 C   0non 01          6.355   4.366  35.776  0.00  0.00           C 0
+HETATM   88 O   0non 01          4.278   4.614  36.864  0.00  0.00           O 0
+HETATM   89 O   0non 01          1.135   2.692  36.728  0.00  0.00           O 0
+HETATM   90 O   0non 01          2.206   2.206  34.138  0.00  0.00           O 0
+HETATM   91 O   0non 01          4.928   2.722  33.813  0.00  0.00           O 0
+HETATM   92 O   0non 01          6.978   4.652  37.030  0.00  0.00           O 0
+HETATM   93 C   0non 01          3.158   4.469  40.515  0.00  0.00           C 0
+HETATM   94 C   0non 01          3.611   5.812  39.968  0.00  0.00           C 0
+HETATM   95 O   0non 01          2.294   4.762  41.607  0.00  0.00           O 0
+HETATM   96 C   0non 01          7.191   2.298  50.799  0.00  0.00           C 0
+HETATM   97 O   0non 01          0.997   1.376  42.157  0.00  0.00           O 0
+HETATM   98 O   0non 01          1.360   1.431  39.317  0.00  0.00           O 0
+HETATM   99 O   0non 01          3.231   3.272  38.372  0.00  0.00           O 0
+HETATM  100 O   0non 01          4.172   6.571  41.042  0.00  0.00           O 0
+HETATM  101 C   0non 01          5.743   2.664  50.999  0.00  0.00           C 0
+HETATM  102 C   0non 01          4.912   2.314  49.784  0.00  0.00           C 0
+HETATM  103 C   0non 01          5.531   3.015  48.585  0.00  0.00           C 0
+HETATM  104 C   0non 01          3.807   3.744  47.121  0.00  0.00           C 0
+HETATM  105 C   0non 01          2.466   3.184  46.704  0.00  0.00           C 0
+HETATM  106 C   0non 01          2.488   2.576  45.320  0.00  0.00           C 0
+HETATM  107 C   0non 01          3.034   3.636  44.373  0.00  0.00           C 0
+HETATM  108 C   0non 01          4.460   3.931  44.827  0.00  0.00           C 0
+HETATM  109 C   0non 01          5.192   4.900  43.912  0.00  0.00           C 0
+HETATM  110 O   0non 01          4.422   4.540  46.115  0.00  0.00           O 0
+HETATM  111 O   0non 01          2.023   2.208  47.649  0.00  0.00           O 0
+HETATM  112 O   0non 01          1.163   2.198  44.949  0.00  0.00           O 0
+HETATM  113 O   0non 01          2.980   3.140  43.044  0.00  0.00           O 0
+HETATM  114 O   0non 01          6.462   5.187  44.500  0.00  0.00           O 0
+HETATM  115 C   0non 01          6.957   2.500  48.424  0.00  0.00           C 0
+HETATM  116 C   0non 01          7.672   3.157  47.250  0.00  0.00           C 0
+HETATM  117 O   0non 01          7.733   2.793  49.584  0.00  0.00           O 0
+HETATM  118 O   0non 01          7.408   0.891  50.691  0.00  0.00           O 0
+HETATM  119 O   0non 01          5.203   1.997  52.140  0.00  0.00           O 0
+HETATM  120 O   0non 01          3.570   2.750  50.000  0.00  0.00           O 0
+HETATM  121 O   0non 01          4.755   2.727  47.431  0.00  0.00           O 0
+HETATM  122 O   0non 01          9.043   2.758  47.281  0.00  0.00           O 0
+HETATM  123 H   0non 01          2.754   3.053   4.730  0.00  0.00           H 0
+HETATM  124 H   0non 01          2.266   2.532   2.432  0.00  0.00           H 0
+HETATM  125 H   0non 01          4.746   0.677   2.465  0.00  0.00           H 0
+HETATM  126 H   0non 01          4.219   3.367   1.005  0.00  0.00           H 0
+HETATM  127 H   0non 01          6.154   2.659   3.317  0.00  0.00           H 0
+HETATM  128 H   0non 01          7.076   4.440   1.833  0.00  0.00           H 0
+HETATM  129 H   0non 01          5.512   5.354   1.949  0.00  0.00           H 0
+HETATM  130 H   0non 01          2.024   0.250   2.661  0.00  0.00           H 0
+HETATM  131 H   0non 01          4.169   0.620   0.270  0.00  0.00           H 0
+HETATM  132 H   0non 01          6.245   2.981   0.250  0.00  0.00           H 0
+HETATM  133 H   0non 01          5.866   5.246   4.255  0.00  0.00           H 0
+HETATM  134 H   0non 01          3.335   4.961   8.816  0.00  0.00           H 0
+HETATM  135 H   0non 01          2.003   4.204   7.013  0.00  0.00           H 0
+HETATM  136 H   0non 01          3.213   1.374   7.306  0.00  0.00           H 0
+HETATM  137 H   0non 01          3.735   3.707   5.289  0.00  0.00           H 0
+HETATM  138 H   0non 01          5.445   2.271   7.423  0.00  0.00           H 0
+HETATM  139 H   0non 01          6.881   2.795   5.450  0.00  0.00           H 0
+HETATM  140 H   0non 01          6.178   4.466   5.367  0.00  0.00           H 0
+HETATM  141 H   0non 01          0.756   2.585   7.953  0.00  0.00           H 0
+HETATM  142 H   0non 01          1.992   1.058   5.492  0.00  0.00           H 0
+HETATM  143 H   0non 01          6.902   4.633   7.590  0.00  0.00           H 0
+HETATM  144 H   0non 01          2.692   4.488  14.192  0.00  0.00           H 0
+HETATM  145 H   0non 01          1.557   3.360  12.566  0.00  0.00           H 0
+HETATM  146 H   0non 01          4.014   1.651  11.797  0.00  0.00           H 0
+HETATM  147 H   0non 01          2.666   4.167  10.629  0.00  0.00           H 0
+HETATM  148 H   0non 01          5.435   3.543  11.886  0.00  0.00           H 0
+HETATM  149 H   0non 01          5.912   5.063   9.970  0.00  0.00           H 0
+HETATM  150 H   0non 01          4.558   6.159  10.500  0.00  0.00           H 0
+HETATM  151 H   0non 01          1.695   1.166  13.179  0.00  0.00           H 0
+HETATM  152 H   0non 01          2.338   1.644   9.958  0.00  0.00           H 0
+HETATM  153 H   0non 01          5.694   6.201  12.540  0.00  0.00           H 0
+HETATM  154 H   0non 01          5.024   5.426  18.959  0.00  0.00           H 0
+HETATM  155 H   0non 01          3.224   5.317  17.464  0.00  0.00           H 0
+HETATM  156 H   0non 01          3.833   2.324  16.948  0.00  0.00           H 0
+HETATM  157 H   0non 01          4.389   5.029  15.463  0.00  0.00           H 0
+HETATM  158 H   0non 01          6.066   2.703  16.590  0.00  0.00           H 0
+HETATM  159 H   0non 01          7.096   3.474  14.444  0.00  0.00           H 0
+HETATM  160 H   0non 01          6.907   5.201  14.967  0.00  0.00           H 0
+HETATM  161 H   0non 01          1.042   3.952  43.014  0.00  0.00           H 0
+HETATM  162 H   0non 01          1.823   3.711  18.260  0.00  0.00           H 0
+HETATM  163 H   0non 01          2.176   2.622  15.498  0.00  0.00           H 0
+HETATM  164 H   0non 01          8.125   4.534  16.849  0.00  0.00           H 0
+HETATM  165 H   0non 01          0.250   2.938  41.064  0.00  0.00           H 0
+HETATM  166 H   0non 01          3.033   1.720  40.496  0.00  0.00           H 0
+HETATM  167 H   0non 01          1.467   4.034  39.200  0.00  0.00           H 0
+HETATM  168 H   0non 01          3.263   4.214  23.696  0.00  0.00           H 0
+HETATM  169 H   0non 01          2.531   3.098  21.926  0.00  0.00           H 0
+HETATM  170 H   0non 01          5.150   1.570  21.408  0.00  0.00           H 0
+HETATM  171 H   0non 01          3.977   4.295  20.529  0.00  0.00           H 0
+HETATM  172 H   0non 01          6.474   3.305  21.995  0.00  0.00           H 0
+HETATM  173 H   0non 01          7.324   5.010  20.351  0.00  0.00           H 0
+HETATM  174 H   0non 01          6.016   6.152  20.899  0.00  0.00           H 0
+HETATM  175 H   0non 01          2.714   0.867  22.315  0.00  0.00           H 0
+HETATM  176 H   0non 01          3.564   2.044  19.363  0.00  0.00           H 0
+HETATM  177 H   0non 01          6.869   5.757  23.036  0.00  0.00           H 0
+HETATM  178 H   0non 01          3.900   4.708  29.107  0.00  0.00           H 0
+HETATM  179 H   0non 01          2.568   4.645  27.162  0.00  0.00           H 0
+HETATM  180 H   0non 01          3.630   1.807  26.527  0.00  0.00           H 0
+HETATM  181 H   0non 01          4.309   4.669  25.463  0.00  0.00           H 0
+HETATM  182 H   0non 01          5.875   2.456  26.907  0.00  0.00           H 0
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+HETATM  186 H   0non 01          2.411   2.148  24.735  0.00  0.00           H 0
+HETATM  187 H   0non 01          7.519   4.483  27.834  0.00  0.00           H 0
+HETATM  188 H   0non 01          3.121   3.766  34.030  0.00  0.00           H 0
+HETATM  189 H   0non 01          1.926   2.784  32.276  0.00  0.00           H 0
+HETATM  190 H   0non 01          4.456   1.255  31.368  0.00  0.00           H 0
+HETATM  191 H   0non 01          2.959   3.690  30.206  0.00  0.00           H 0
+HETATM  192 H   0non 01          5.766   3.361  31.471  0.00  0.00           H 0
+HETATM  193 H   0non 01          5.981   5.035  29.655  0.00  0.00           H 0
+HETATM  194 H   0non 01          4.487   5.892  30.259  0.00  0.00           H 0
+HETATM  195 H   0non 01          2.145   0.593  32.811  0.00  0.00           H 0
+HETATM  196 H   0non 01          2.776   1.216  29.552  0.00  0.00           H 0
+HETATM  197 H   0non 01          5.641   6.015  32.274  0.00  0.00           H 0
+HETATM  198 H   0non 01          2.453   5.055  37.607  0.00  0.00           H 0
+HETATM  199 H   0non 01          1.697   4.277  35.557  0.00  0.00           H 0
+HETATM  200 H   0non 01          3.337   1.674  35.759  0.00  0.00           H 0
+HETATM  201 H   0non 01          3.889   4.428  34.390  0.00  0.00           H 0
+HETATM  202 H   0non 01          5.199   2.773  36.630  0.00  0.00           H 0
+HETATM  203 H   0non 01          7.041   3.700  35.208  0.00  0.00           H 0
+HETATM  204 H   0non 01          6.226   5.326  35.228  0.00  0.00           H 0
+HETATM  205 H   0non 01          0.648   2.341  36.001  0.00  0.00           H 0
+HETATM  206 H   0non 01          2.718   1.610  33.612  0.00  0.00           H 0
+HETATM  207 H   0non 01          6.338   5.116  37.544  0.00  0.00           H 0
+HETATM  208 H   0non 01          4.066   3.943  40.892  0.00  0.00           H 0
+HETATM  209 H   0non 01          4.404   5.709  39.196  0.00  0.00           H 0
+HETATM  210 H   0non 01          2.754   6.394  39.557  0.00  0.00           H 0
+HETATM  211 H   0non 01          7.827   2.674  51.635  0.00  0.00           H 0
+HETATM  212 H   0non 01          0.652   0.749  41.542  0.00  0.00           H 0
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+CONECT    1    7   21  123    2                                                 
+CONECT    2    1    8    3  124                                                 
+CONECT    3    2    4    9  125                                                 
+CONECT    4    3    5   10  126                                                 
+CONECT    5    4    6  127    7                                                 
+CONECT    6    5   11  128  129                                                 
+CONECT    7    1    5                                                           
+CONECT    8    2  130                                                           
+CONECT    9    3  131                                                           
+CONECT   10    4  132                                                           
+CONECT   11    6  133                                                           
+CONECT   12   32   18  134   13                                                 
+CONECT   13   12   14   19  135                                                 
+CONECT   14   13   15   20  136                                                 
+CONECT   15   14   16   21  137                                                 
+CONECT   16   15   17   18  138                                                 
+CONECT   17   16   22  139  140                                                 
+CONECT   18   12   16                                                           
+CONECT   19   13  141                                                           
+CONECT   20   14  142                                                           
+CONECT   21    1   15                                                           
+CONECT   22   17  143                                                           
+CONECT   23   24   44  144   29                                                 
+CONECT   24   23   25  145   30                                                 
+CONECT   25   24  146   26   31                                                 
+CONECT   26   25   27   32  147                                                 
+CONECT   27   26   28   29  148                                                 
+CONECT   28   27   33  149  150                                                 
+CONECT   29   23   27                                                           
+CONECT   30   24  151                                                           
+CONECT   31   25  152                                                           
+CONECT   32   12   26                                                           
+CONECT   33   28  153                                                           
+CONECT   34   58   35   40  154                                                 
+CONECT   35   34   36   42  155                                                 
+CONECT   36   35   37   43  156                                                 
+CONECT   37   36   38   44  157                                                 
+CONECT   38   37   39   40  158                                                 
+CONECT   39   38   45  159  160                                                 
+CONECT   40   34   38                                                           
+CONECT   41   46  113   95  161                                                 
+CONECT   42   35  162                                                           
+CONECT   43   36  163                                                           
+CONECT   44   23   37                                                           
+CONECT   45   39  164                                                           
+CONECT   46   41   47   97  165                                                 
+CONECT   47   46   48   98  166                                                 
+CONECT   48   47   93   99  167                                                 
+CONECT   49   50   69  168   55                                                 
+CONECT   50   49  169   51   56                                                 
+CONECT   51   50   52   57  170                                                 
+CONECT   52   51   53   58  171                                                 
+CONECT   53   52   54   55  172                                                 
+CONECT   54   53   59  173  174                                                 
+CONECT   55   49   53                                                           
+CONECT   56   50  175                                                           
+CONECT   57   51  176                                                           
+CONECT   58   34   52                                                           
+CONECT   59   54  177                                                           
+CONECT   60   61   66   80  178                                                 
+CONECT   61   60   62   67  179                                                 
+CONECT   62   61   63   68  180                                                 
+CONECT   63   62   64   69  181                                                 
+CONECT   64   63   65   66  182                                                 
+CONECT   65   64   70  183  184                                                 
+CONECT   66   60   64                                                           
+CONECT   67   61  185                                                           
+CONECT   68   62  186                                                           
+CONECT   69   49   63                                                           
+CONECT   70   65  187                                                           
+CONECT   71   72   77   91  188                                                 
+CONECT   72   71   73   78  189                                                 
+CONECT   73   72   74   79  190                                                 
+CONECT   74   73   75   80  191                                                 
+CONECT   75   74   76   77  192                                                 
+CONECT   76   75   81  193  194                                                 
+CONECT   77   71   75                                                           
+CONECT   78   72  195                                                           
+CONECT   79   73  196                                                           
+CONECT   80   60   74                                                           
+CONECT   81   76  197                                                           
+CONECT   82   83   88   99  198                                                 
+CONECT   83   82   84   89  199                                                 
+CONECT   84   83   85   90  200                                                 
+CONECT   85   84   86   91  201                                                 
+CONECT   86   85   87   88  202                                                 
+CONECT   87   86   92  203  204                                                 
+CONECT   88   82   86                                                           
+CONECT   89   83  205                                                           
+CONECT   90   84  206                                                           
+CONECT   91   71   85                                                           
+CONECT   92   87  207                                                           
+CONECT   93   48   94   95  208                                                 
+CONECT   94   93  209  210  100                                                 
+CONECT   95   41   93                                                           
+CONECT   96  211  101  117  118                                                 
+CONECT   97   46  212                                                           
+CONECT   98   47  213                                                           
+CONECT   99   48   82                                                           
+CONECT  100   94  214                                                           
+CONECT  101   96  102  119  215                                                 
+CONECT  102  101  103  120  216                                                 
+CONECT  103  102  115  121  217                                                 
+CONECT  104  105  110  121  218                                                 
+CONECT  105  104  106  111  219                                                 
+CONECT  106  105  107  112  220                                                 
+CONECT  107  106  108  113  221                                                 
+CONECT  108  107  109  110  222                                                 
+CONECT  109  108  114  223  224                                                 
+CONECT  110  104  108                                                           
+CONECT  111  105  225                                                           
+CONECT  112  106  226                                                           
+CONECT  113   41  107                                                           
+CONECT  114  109  227                                                           
+CONECT  115  103  116  117  228                                                 
+CONECT  116  115  122  229  230                                                 
+CONECT  117   96  115                                                           
+CONECT  118   96  231                                                           
+CONECT  119  101  232                                                           
+CONECT  120  102  233                                                           
+CONECT  121  103  104                                                           
+CONECT  122  116  234                                                           
+CONECT  123    1                                                                
+CONECT  124    2                                                                
+CONECT  125    3                                                                
+CONECT  126    4                                                                
+CONECT  127    5                                                                
+CONECT  128    6                                                                
+CONECT  129    6                                                                
+CONECT  130    8                                                                
+CONECT  131    9                                                                
+CONECT  132   10                                                                
+CONECT  133   11                                                                
+CONECT  134   12                                                                
+CONECT  135   13                                                                
+CONECT  136   14                                                                
+CONECT  137   15                                                                
+CONECT  138   16                                                                
+CONECT  139   17                                                                
+CONECT  140   17                                                                
+CONECT  141   19                                                                
+CONECT  142   20                                                                
+CONECT  143   22                                                                
+CONECT  144   23                                                                
+CONECT  145   24                                                                
+CONECT  146   25                                                                
+CONECT  147   26                                                                
+CONECT  148   27                                                                
+CONECT  149   28                                                                
+CONECT  150   28                                                                
+CONECT  151   30                                                                
+CONECT  152   31                                                                
+CONECT  153   33                                                                
+CONECT  154   34                                                                
+CONECT  155   35                                                                
+CONECT  156   36                                                                
+CONECT  157   37                                                                
+CONECT  158   38                                                                
+CONECT  159   39                                                                
+CONECT  160   39                                                                
+CONECT  161   41                                                                
+CONECT  162   42                                                                
+CONECT  163   43                                                                
+CONECT  164   45                                                                
+CONECT  165   46                                                                
+CONECT  166   47                                                                
+CONECT  167   48                                                                
+CONECT  168   49                                                                
+CONECT  169   50                                                                
+CONECT  170   51                                                                
+CONECT  171   52                                                                
+CONECT  172   53                                                                
+CONECT  173   54                                                                
+CONECT  174   54                                                                
+CONECT  175   56                                                                
+CONECT  176   57                                                                
+CONECT  177   59                                                                
+CONECT  178   60                                                                
+CONECT  179   61                                                                
+CONECT  180   62                                                                
+CONECT  181   63                                                                
+CONECT  182   64                                                                
+CONECT  183   65                                                                
+CONECT  184   65                                                                
+CONECT  185   67                                                                
+CONECT  186   68                                                                
+CONECT  187   70                                                                
+CONECT  188   71                                                                
+CONECT  189   72                                                                
+CONECT  190   73                                                                
+CONECT  191   74                                                                
+CONECT  192   75                                                                
+CONECT  193   76                                                                
+CONECT  194   76                                                                
+CONECT  195   78                                                                
+CONECT  196   79                                                                
+CONECT  197   81                                                                
+CONECT  198   82                                                                
+CONECT  199   83                                                                
+CONECT  200   84                                                                
+CONECT  201   85                                                                
+CONECT  202   86                                                                
+CONECT  203   87                                                                
+CONECT  204   87                                                                
+CONECT  205   89                                                                
+CONECT  206   90                                                                
+CONECT  207   92                                                                
+CONECT  208   93                                                                
+CONECT  209   94                                                                
+CONECT  210   94                                                                
+CONECT  211   96                                                                
+CONECT  212   97                                                                
+CONECT  213   98                                                                
+CONECT  214  100                                                                
+CONECT  215  101                                                                
+CONECT  216  102                                                                
+CONECT  217  103                                                                
+CONECT  218  104                                                                
+CONECT  219  105                                                                
+CONECT  220  106                                                                
+CONECT  221  107                                                                
+CONECT  222  108                                                                
+CONECT  223  109                                                                
+CONECT  224  109                                                                
+CONECT  225  111                                                                
+CONECT  226  112                                                                
+CONECT  227  114                                                                
+CONECT  228  115                                                                
+CONECT  229  116                                                                
+CONECT  230  116                                                                
+CONECT  231  118                                                                
+CONECT  232  119                                                                
+CONECT  233  120                                                                
+CONECT  234  122                                                                
+CONECT  235  236  237                                                           
+CONECT  236  235                                                                
+CONECT  237  235                                                                
+CONECT  238  239  240                                                           
+CONECT  239  238                                                                
+CONECT  240  238                                                                
+CONECT  241  242  243                                                           
+CONECT  242  241                                                                
+CONECT  243  241                                                                
+CONECT  244  245  246                                                           
+CONECT  245  244                                                                
+CONECT  246  244                                                                
+CONECT  247  248  249                                                           
+CONECT  248  247                                                                
+CONECT  249  247                                                                
+CONECT  250  251  252                                                           
+CONECT  251  250                                                                
+CONECT  252  250                                                                
+CONECT  253  254  255                                                           
+CONECT  254  253                                                                
+CONECT  255  253                                                                
+CONECT  256  257  258                                                           
+CONECT  257  256                                                                
+CONECT  258  256                                                                
+CONECT  259  260  261                                                           
+CONECT  260  259                                                                
+CONECT  261  259                                                                
+CONECT  262  263  264                                                           
+CONECT  263  262                                                                
+CONECT  264  262                                                                
+CONECT  265  266  267                                                           
+CONECT  266  265                                                                
+CONECT  267  265                                                                
+CONECT  268  269  270                                                           
+CONECT  269  268                                                                
+CONECT  270  268                                                                
+CONECT  271  272  273                                                           
+CONECT  272  271                                                                
+CONECT  273  271                                                                
+CONECT  274  275  276                                                           
+CONECT  275  274                                                                
+CONECT  276  274                                                                
+CONECT  277  278  279                                                           
+CONECT  278  277                                                                
+CONECT  279  277                                                                
+CONECT  280  281  282                                                           
+CONECT  281  280                                                                
+CONECT  282  280                                                                
+CONECT  283  284  285                                                           
+CONECT  284  283                                                                
+CONECT  285  283                                                                
+CONECT  286  287  288                                                           
+CONECT  287  286                                                                
+CONECT  288  286                                                                
+CONECT  289  290  291                                                           
+CONECT  290  289                                                                
+CONECT  291  289                                                                
+CONECT  292  293  294                                                           
+CONECT  293  292                                                                
+CONECT  294  292                                                                
+CONECT  295  296  297                                                           
+CONECT  296  295                                                                
+CONECT  297  295                                                                
+CONECT  298  299  300                                                           
+CONECT  299  298                                                                
+CONECT  300  298                                                                
+CONECT  301  302  303                                                           
+CONECT  302  301                                                                
+CONECT  303  301                                                                
+CONECT  304  305  306                                                           
+CONECT  305  304                                                                
+CONECT  306  304                                                                
+CONECT  307  308  309                                                           
+CONECT  308  307                                                                
+CONECT  309  307                                                                
+CONECT  310  311  312                                                           
+CONECT  311  310                                                                
+CONECT  312  310                                                                
+CONECT  313  314  315                                                           
+CONECT  314  313                                                                
+CONECT  315  313                                                                
+CONECT  316  317  318                                                           
+CONECT  317  316                                                                
+CONECT  318  316                                                                
+CONECT  319  320  321                                                           
+CONECT  320  319                                                                
+CONECT  321  319                                                                
+CONECT  322  323  324                                                           
+CONECT  323  322                                                                
+CONECT  324  322                                                                
+CONECT  325  326  327                                                           
+CONECT  326  325                                                                
+CONECT  327  325                                                                
+CONECT  328  329  330                                                           
+CONECT  329  328                                                                
+CONECT  330  328                                                                
+CONECT  331  332  333                                                           
+CONECT  332  331                                                                
+CONECT  333  331                                                                
+CONECT  334  335  336                                                           
+CONECT  335  334                                                                
+CONECT  336  334                                                                
+CONECT  337  338  339                                                           
+CONECT  338  337                                                                
+CONECT  339  337                                                                
+CONECT  340  341  342                                                           
+CONECT  341  340                                                                
+CONECT  342  340                                                                
+CONECT  343  344  345                                                           
+CONECT  344  343                                                                
+CONECT  345  343                                                                
+CONECT  346  347  348                                                           
+CONECT  347  346                                                                
+CONECT  348  346                                                                
+CONECT  349  350  351                                                           
+CONECT  350  349                                                                
+CONECT  351  349                                                                
+CONECT  352  353  354                                                           
+CONECT  353  352                                                                
+CONECT  354  352                                                                
+CONECT  355  356  357                                                           
+CONECT  356  355                                                                
+CONECT  357  355                                                                
+CONECT  358  359  360                                                           
+CONECT  359  358                                                                
+CONECT  360  358                                                                
+CONECT  361  362  363                                                           
+CONECT  362  361                                                                
+CONECT  363  361                                                                
+CONECT  364  365  366                                                           
+CONECT  365  364                                                                
+CONECT  366  364                                                                
+CONECT  367  368  369                                                           
+CONECT  368  367                                                                
+CONECT  369  367                                                                
+CONECT  370  371  372                                                           
+CONECT  371  370                                                                
+CONECT  372  370                                                                
+CONECT  373  374  375                                                           
+CONECT  374  373                                                                
+CONECT  375  373                                                                
+CONECT  376  377  378                                                           
+CONECT  377  376                                                                
+CONECT  378  376                                                                
+CONECT  379  380  381                                                           
+CONECT  380  379                                                                
+CONECT  381  379                                                                
+CONECT  382  383  384                                                           
+CONECT  383  382                                                                
+CONECT  384  382                                                                
+CONECT  385  386  387                                                           
+CONECT  386  385                                                                
+CONECT  387  385                                                                
+CONECT  388  389  390                                                           
+CONECT  389  388                                                                
+CONECT  390  388                                                                
+CONECT  391  392  393                                                           
+CONECT  392  391                                                                
+CONECT  393  391                                                                
+CONECT  394  395  396                                                           
+CONECT  395  394                                                                
+CONECT  396  394                                                                
+CONECT  397  398  399                                                           
+CONECT  398  397                                                                
+CONECT  399  397                                                                
+CONECT  400  401  402                                                           
+CONECT  401  400                                                                
+CONECT  402  400                                                                
+CONECT  403  404  405                                                           
+CONECT  404  403                                                                
+CONECT  405  403                                                                
+END
Index: tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb
===================================================================
--- tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
+++ tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
@@ -0,0 +1,470 @@
+REMARK created by molecuilder on Sat Oct 11 14:56:22 2014, time step 0
+HETATM    1 C   0non 01          3.340   2.372   3.887  0.00  0.00           C 0
+HETATM    2 C   0non 01          2.748   1.628   2.714  0.00  0.00           C 0
+HETATM    3 C   0non 01          3.827   1.188   1.752  0.00  0.00           C 0
+HETATM    4 C   0non 01          4.615   2.412   1.328  0.00  0.00           C 0
+HETATM    5 C   0non 01          5.191   3.098   2.558  0.00  0.00           C 0
+HETATM    6 C   0non 01          5.931   4.380   2.215  0.00  0.00           C 0
+HETATM    7 O   0non 01          4.160   3.456   3.470  0.00  0.00           O 0
+HETATM    8 O   0non 01          2.025   0.486   3.181  0.00  0.00           O 0
+HETATM    9 O   0non 01          3.218   0.589   0.610  0.00  0.00           O 0
+HETATM   10 O   0non 01          5.655   1.979   0.450  0.00  0.00           O 0
+HETATM   11 O   0non 01          6.370   4.979   3.436  0.00  0.00           O 0
+HETATM   12 C   0non 01          3.376   3.712   8.170  0.00  0.00           C 0
+HETATM   13 C   0non 01          2.216   3.145   7.378  0.00  0.00           C 0
+HETATM   14 C   0non 01          2.640   2.014   6.468  0.00  0.00           C 0
+HETATM   15 C   0non 01          3.770   2.534   5.595  0.00  0.00           C 0
+HETATM   16 C   0non 01          4.918   2.892   6.534  0.00  0.00           C 0
+HETATM   17 C   0non 01          6.161   3.361   5.791  0.00  0.00           C 0
+HETATM   18 O   0non 01          4.526   3.970   7.375  0.00  0.00           O 0
+HETATM   19 O   0non 01          1.200   2.661   8.254  0.00  0.00           O 0
+HETATM   20 O   0non 01          1.514   1.606   5.692  0.00  0.00           O 0
+HETATM   21 O   0non 01          4.162   1.524   4.682  0.00  0.00           O 0
+HETATM   22 O   0non 01          7.115   3.804   6.757  0.00  0.00           O 0
+HETATM   23 C   0non 01          3.133   3.627  13.319  0.00  0.00           C 0
+HETATM   24 C   0non 01          2.272   2.615  12.594  0.00  0.00           C 0
+HETATM   25 C   0non 01          2.902   2.070  11.330  0.00  0.00           C 0
+HETATM   26 C   0non 01          3.319   3.276  10.504  0.00  0.00           C 0
+HETATM   27 C   0non 01          4.385   4.003  11.315  0.00  0.00           C 0
+HETATM   28 C   0non 01          5.056   5.157  10.587  0.00  0.00           C 0
+HETATM   29 O   0non 01          3.781   4.563  12.470  0.00  0.00           O 0
+HETATM   30 O   0non 01          1.917   1.538  13.462  0.00  0.00           O 0
+HETATM   31 O   0non 01          1.917   1.307  10.631  0.00  0.00           O 0
+HETATM   32 O   0non 01          3.785   2.850   9.229  0.00  0.00           O 0
+HETATM   33 O   0non 01          5.943   5.803  11.502  0.00  0.00           O 0
+HETATM   34 C   0non 01          4.729   4.218  18.142  0.00  0.00           C 0
+HETATM   35 C   0non 01          3.336   4.067  17.556  0.00  0.00           C 0
+HETATM   36 C   0non 01          3.303   3.108  16.391  0.00  0.00           C 0
+HETATM   37 C   0non 01          4.276   3.685  15.376  0.00  0.00           C 0
+HETATM   38 C   0non 01          5.651   3.510  16.018  0.00  0.00           C 0
+HETATM   39 C   0non 01          6.777   3.904  15.074  0.00  0.00           C 0
+HETATM   40 O   0non 01          5.760   4.354  17.162  0.00  0.00           O 0
+HETATM   41 C   0non 01          1.599   3.370  42.072  0.00  0.00           C 0
+HETATM   42 O   0non 01          2.369   3.606  18.498  0.00  0.00           O 0
+HETATM   43 O   0non 01          1.958   3.031  15.924  0.00  0.00           O 0
+HETATM   44 O   0non 01          4.145   3.024  14.126  0.00  0.00           O 0
+HETATM   45 O   0non 01          8.010   3.817  15.791  0.00  0.00           O 0
+HETATM   46 C   0non 01          0.996   2.322  41.168  0.00  0.00           C 0
+HETATM   47 C   0non 01          1.856   2.015  39.960  0.00  0.00           C 0
+HETATM   48 C   0non 01          2.185   3.326  39.262  0.00  0.00           C 0
+HETATM   49 C   0non 01          3.859   3.362  23.039  0.00  0.00           C 0
+HETATM   50 C   0non 01          3.218   2.379  22.074  0.00  0.00           C 0
+HETATM   51 C   0non 01          4.070   2.005  20.879  0.00  0.00           C 0
+HETATM   52 C   0non 01          4.576   3.326  20.325  0.00  0.00           C 0
+HETATM   53 C   0non 01          5.538   3.856  21.381  0.00  0.00           C 0
+HETATM   54 C   0non 01          6.394   5.031  20.939  0.00  0.00           C 0
+HETATM   55 O   0non 01          4.757   4.318  22.477  0.00  0.00           O 0
+HETATM   56 O   0non 01          2.787   1.192  22.740  0.00  0.00           O 0
+HETATM   57 O   0non 01          3.255   1.320  19.925  0.00  0.00           O 0
+HETATM   58 O   0non 01          5.111   3.158  19.017  0.00  0.00           O 0
+HETATM   59 O   0non 01          7.202   5.432  22.048  0.00  0.00           O 0
+HETATM   60 C   0non 01          3.895   3.622  28.166  0.00  0.00           C 0
+HETATM   61 C   0non 01          2.724   3.407  27.234  0.00  0.00           C 0
+HETATM   62 C   0non 01          3.104   2.605  26.012  0.00  0.00           C 0
+HETATM   63 C   0non 01          4.268   3.332  25.357  0.00  0.00           C 0
+HETATM   64 C   0non 01          5.424   3.261  26.349  0.00  0.00           C 0
+HETATM   65 C   0non 01          6.706   3.856  25.788  0.00  0.00           C 0
+HETATM   66 O   0non 01          5.093   4.024  27.504  0.00  0.00           O 0
+HETATM   67 O   0non 01          1.660   2.724  27.896  0.00  0.00           O 0
+HETATM   68 O   0non 01          1.962   2.522  25.163  0.00  0.00           O 0
+HETATM   69 O   0non 01          4.576   2.738  24.103  0.00  0.00           O 0
+HETATM   70 O   0non 01          7.687   3.857  26.827  0.00  0.00           O 0
+HETATM   71 C   0non 01          3.518   3.067  32.993  0.00  0.00           C 0
+HETATM   72 C   0non 01          2.670   2.071  32.244  0.00  0.00           C 0
+HETATM   73 C   0non 01          3.303   1.632  30.942  0.00  0.00           C 0
+HETATM   74 C   0non 01          3.653   2.876  30.139  0.00  0.00           C 0
+HETATM   75 C   0non 01          4.616   3.717  30.971  0.00  0.00           C 0
+HETATM   76 C   0non 01          5.096   4.992  30.295  0.00  0.00           C 0
+HETATM   77 O   0non 01          3.976   4.132  32.172  0.00  0.00           O 0
+HETATM   78 O   0non 01          2.416   0.937  33.076  0.00  0.00           O 0
+HETATM   79 O   0non 01          2.351   0.846  30.222  0.00  0.00           O 0
+HETATM   80 O   0non 01          4.224   2.453  28.907  0.00  0.00           O 0
+HETATM   81 O   0non 01          5.895   5.723  31.228  0.00  0.00           O 0
+HETATM   82 C   0non 01          2.748   3.895  37.021  0.00  0.00           C 0
+HETATM   83 C   0non 01          1.938   3.233  35.920  0.00  0.00           C 0
+HETATM   84 C   0non 01          2.760   2.358  34.999  0.00  0.00           C 0
+HETATM   85 C   0non 01          3.949   3.187  34.548  0.00  0.00           C 0
+HETATM   86 C   0non 01          4.764   3.460  35.806  0.00  0.00           C 0
+HETATM   87 C   0non 01          6.106   4.117  35.527  0.00  0.00           C 0
+HETATM   88 O   0non 01          4.029   4.365  36.615  0.00  0.00           O 0
+HETATM   89 O   0non 01          0.886   2.443  36.479  0.00  0.00           O 0
+HETATM   90 O   0non 01          1.957   1.957  33.889  0.00  0.00           O 0
+HETATM   91 O   0non 01          4.679   2.473  33.564  0.00  0.00           O 0
+HETATM   92 O   0non 01          6.729   4.403  36.781  0.00  0.00           O 0
+HETATM   93 C   0non 01          2.909   4.220  40.266  0.00  0.00           C 0
+HETATM   94 C   0non 01          3.362   5.563  39.719  0.00  0.00           C 0
+HETATM   95 O   0non 01          2.045   4.513  41.358  0.00  0.00           O 0
+HETATM   96 C   0non 01          6.942   2.049  50.550  0.00  0.00           C 0
+HETATM   97 O   0non 01          0.748   1.127  41.908  0.00  0.00           O 0
+HETATM   98 O   0non 01          1.111   1.182  39.068  0.00  0.00           O 0
+HETATM   99 O   0non 01          2.982   3.023  38.123  0.00  0.00           O 0
+HETATM  100 O   0non 01          3.923   6.322  40.793  0.00  0.00           O 0
+HETATM  101 C   0non 01          5.494   2.415  50.750  0.00  0.00           C 0
+HETATM  102 C   0non 01          4.663   2.065  49.535  0.00  0.00           C 0
+HETATM  103 C   0non 01          5.282   2.766  48.336  0.00  0.00           C 0
+HETATM  104 C   0non 01          3.558   3.495  46.872  0.00  0.00           C 0
+HETATM  105 C   0non 01          2.217   2.935  46.455  0.00  0.00           C 0
+HETATM  106 C   0non 01          2.239   2.327  45.071  0.00  0.00           C 0
+HETATM  107 C   0non 01          2.785   3.387  44.124  0.00  0.00           C 0
+HETATM  108 C   0non 01          4.211   3.682  44.578  0.00  0.00           C 0
+HETATM  109 C   0non 01          4.943   4.651  43.663  0.00  0.00           C 0
+HETATM  110 O   0non 01          4.173   4.291  45.866  0.00  0.00           O 0
+HETATM  111 O   0non 01          1.774   1.959  47.400  0.00  0.00           O 0
+HETATM  112 O   0non 01          0.914   1.949  44.700  0.00  0.00           O 0
+HETATM  113 O   0non 01          2.731   2.891  42.795  0.00  0.00           O 0
+HETATM  114 O   0non 01          6.213   4.938  44.251  0.00  0.00           O 0
+HETATM  115 C   0non 01          6.708   2.251  48.175  0.00  0.00           C 0
+HETATM  116 C   0non 01          7.423   2.908  47.001  0.00  0.00           C 0
+HETATM  117 O   0non 01          7.484   2.544  49.335  0.00  0.00           O 0
+HETATM  118 O   0non 01          7.159   0.642  50.442  0.00  0.00           O 0
+HETATM  119 O   0non 01          4.954   1.748  51.891  0.00  0.00           O 0
+HETATM  120 O   0non 01          3.321   2.501  49.751  0.00  0.00           O 0
+HETATM  121 O   0non 01          4.506   2.478  47.182  0.00  0.00           O 0
+HETATM  122 O   0non 01          8.794   2.509  47.032  0.00  0.00           O 0
+HETATM  123 H   0non 01          2.505   2.804   4.481  0.00  0.00           H 0
+HETATM  124 H   0non 01          2.017   2.283   2.183  0.00  0.00           H 0
+HETATM  125 H   0non 01          4.497   0.428   2.216  0.00  0.00           H 0
+HETATM  126 H   0non 01          3.970   3.118   0.756  0.00  0.00           H 0
+HETATM  127 H   0non 01          5.905   2.410   3.068  0.00  0.00           H 0
+HETATM  128 H   0non 01          6.827   4.191   1.584  0.00  0.00           H 0
+HETATM  129 H   0non 01          5.263   5.105   1.700  0.00  0.00           H 0
+HETATM  130 H   0non 01          1.775   0.001   2.412  0.00  0.00           H 0
+HETATM  131 H   0non 01          3.920   0.371   0.021  0.00  0.00           H 0
+HETATM  132 H   0non 01          5.996   2.732   0.001  0.00  0.00           H 0
+HETATM  133 H   0non 01          5.617   4.997   4.006  0.00  0.00           H 0
+HETATM  134 H   0non 01          3.086   4.712   8.567  0.00  0.00           H 0
+HETATM  135 H   0non 01          1.754   3.955   6.764  0.00  0.00           H 0
+HETATM  136 H   0non 01          2.964   1.125   7.057  0.00  0.00           H 0
+HETATM  137 H   0non 01          3.486   3.458   5.040  0.00  0.00           H 0
+HETATM  138 H   0non 01          5.196   2.022   7.174  0.00  0.00           H 0
+HETATM  139 H   0non 01          6.632   2.546   5.201  0.00  0.00           H 0
+HETATM  140 H   0non 01          5.929   4.217   5.118  0.00  0.00           H 0
+HETATM  141 H   0non 01          0.507   2.336   7.704  0.00  0.00           H 0
+HETATM  142 H   0non 01          1.743   0.809   5.243  0.00  0.00           H 0
+HETATM  143 H   0non 01          6.653   4.384   7.341  0.00  0.00           H 0
+HETATM  144 H   0non 01          2.443   4.239  13.943  0.00  0.00           H 0
+HETATM  145 H   0non 01          1.308   3.111  12.317  0.00  0.00           H 0
+HETATM  146 H   0non 01          3.765   1.402  11.548  0.00  0.00           H 0
+HETATM  147 H   0non 01          2.417   3.918  10.380  0.00  0.00           H 0
+HETATM  148 H   0non 01          5.186   3.294  11.637  0.00  0.00           H 0
+HETATM  149 H   0non 01          5.663   4.814   9.721  0.00  0.00           H 0
+HETATM  150 H   0non 01          4.309   5.910  10.251  0.00  0.00           H 0
+HETATM  151 H   0non 01          1.446   0.917  12.930  0.00  0.00           H 0
+HETATM  152 H   0non 01          2.089   1.395   9.709  0.00  0.00           H 0
+HETATM  153 H   0non 01          5.445   5.952  12.291  0.00  0.00           H 0
+HETATM  154 H   0non 01          4.775   5.177  18.710  0.00  0.00           H 0
+HETATM  155 H   0non 01          2.975   5.068  17.215  0.00  0.00           H 0
+HETATM  156 H   0non 01          3.584   2.075  16.699  0.00  0.00           H 0
+HETATM  157 H   0non 01          4.140   4.780  15.214  0.00  0.00           H 0
+HETATM  158 H   0non 01          5.817   2.454  16.341  0.00  0.00           H 0
+HETATM  159 H   0non 01          6.847   3.225  14.195  0.00  0.00           H 0
+HETATM  160 H   0non 01          6.658   4.952  14.718  0.00  0.00           H 0
+HETATM  161 H   0non 01          0.793   3.703  42.765  0.00  0.00           H 0
+HETATM  162 H   0non 01          1.574   3.462  18.011  0.00  0.00           H 0
+HETATM  163 H   0non 01          1.927   2.373  15.249  0.00  0.00           H 0
+HETATM  164 H   0non 01          7.876   4.285  16.600  0.00  0.00           H 0
+HETATM  165 H   0non 01          0.001   2.689  40.815  0.00  0.00           H 0
+HETATM  166 H   0non 01          2.784   1.471  40.247  0.00  0.00           H 0
+HETATM  167 H   0non 01          1.218   3.785  38.951  0.00  0.00           H 0
+HETATM  168 H   0non 01          3.014   3.965  23.447  0.00  0.00           H 0
+HETATM  169 H   0non 01          2.282   2.849  21.677  0.00  0.00           H 0
+HETATM  170 H   0non 01          4.901   1.321  21.159  0.00  0.00           H 0
+HETATM  171 H   0non 01          3.728   4.046  20.280  0.00  0.00           H 0
+HETATM  172 H   0non 01          6.225   3.056  21.746  0.00  0.00           H 0
+HETATM  173 H   0non 01          7.075   4.761  20.102  0.00  0.00           H 0
+HETATM  174 H   0non 01          5.767   5.903  20.650  0.00  0.00           H 0
+HETATM  175 H   0non 01          2.465   0.618  22.066  0.00  0.00           H 0
+HETATM  176 H   0non 01          3.315   1.795  19.114  0.00  0.00           H 0
+HETATM  177 H   0non 01          6.620   5.508  22.787  0.00  0.00           H 0
+HETATM  178 H   0non 01          3.651   4.459  28.858  0.00  0.00           H 0
+HETATM  179 H   0non 01          2.319   4.396  26.913  0.00  0.00           H 0
+HETATM  180 H   0non 01          3.381   1.558  26.278  0.00  0.00           H 0
+HETATM  181 H   0non 01          4.060   4.420  25.214  0.00  0.00           H 0
+HETATM  182 H   0non 01          5.626   2.207  26.658  0.00  0.00           H 0
+HETATM  183 H   0non 01          7.111   3.261  24.939  0.00  0.00           H 0
+HETATM  184 H   0non 01          6.555   4.909  25.459  0.00  0.00           H 0
+HETATM  185 H   0non 01          0.984   2.603  27.252  0.00  0.00           H 0
+HETATM  186 H   0non 01          2.162   1.899  24.486  0.00  0.00           H 0
+HETATM  187 H   0non 01          7.270   4.234  27.585  0.00  0.00           H 0
+HETATM  188 H   0non 01          2.872   3.517  33.781  0.00  0.00           H 0
+HETATM  189 H   0non 01          1.677   2.535  32.027  0.00  0.00           H 0
+HETATM  190 H   0non 01          4.207   1.006  31.119  0.00  0.00           H 0
+HETATM  191 H   0non 01          2.710   3.441  29.957  0.00  0.00           H 0
+HETATM  192 H   0non 01          5.517   3.112  31.222  0.00  0.00           H 0
+HETATM  193 H   0non 01          5.732   4.786  29.406  0.00  0.00           H 0
+HETATM  194 H   0non 01          4.238   5.643  30.010  0.00  0.00           H 0
+HETATM  195 H   0non 01          1.896   0.344  32.562  0.00  0.00           H 0
+HETATM  196 H   0non 01          2.527   0.967  29.303  0.00  0.00           H 0
+HETATM  197 H   0non 01          5.392   5.766  32.025  0.00  0.00           H 0
+HETATM  198 H   0non 01          2.204   4.806  37.358  0.00  0.00           H 0
+HETATM  199 H   0non 01          1.448   4.028  35.308  0.00  0.00           H 0
+HETATM  200 H   0non 01          3.088   1.425  35.510  0.00  0.00           H 0
+HETATM  201 H   0non 01          3.640   4.179  34.141  0.00  0.00           H 0
+HETATM  202 H   0non 01          4.950   2.524  36.381  0.00  0.00           H 0
+HETATM  203 H   0non 01          6.792   3.451  34.959  0.00  0.00           H 0
+HETATM  204 H   0non 01          5.977   5.077  34.979  0.00  0.00           H 0
+HETATM  205 H   0non 01          0.399   2.092  35.752  0.00  0.00           H 0
+HETATM  206 H   0non 01          2.469   1.361  33.363  0.00  0.00           H 0
+HETATM  207 H   0non 01          6.089   4.867  37.295  0.00  0.00           H 0
+HETATM  208 H   0non 01          3.817   3.694  40.643  0.00  0.00           H 0
+HETATM  209 H   0non 01          4.155   5.460  38.947  0.00  0.00           H 0
+HETATM  210 H   0non 01          2.505   6.145  39.308  0.00  0.00           H 0
+HETATM  211 H   0non 01          7.578   2.425  51.386  0.00  0.00           H 0
+HETATM  212 H   0non 01          0.403   0.500  41.293  0.00  0.00           H 0
+HETATM  213 H   0non 01          1.465   1.307  38.203  0.00  0.00           H 0
+HETATM  214 H   0non 01          3.303   6.268  41.502  0.00  0.00           H 0
+HETATM  215 H   0non 01          5.416   3.510  50.950  0.00  0.00           H 0
+HETATM  216 H   0non 01          4.622   0.962  49.379  0.00  0.00           H 0
+HETATM  217 H   0non 01          5.354   3.867  48.496  0.00  0.00           H 0
+HETATM  218 H   0non 01          3.382   4.157  47.751  0.00  0.00           H 0
+HETATM  219 H   0non 01          1.458   3.755  46.470  0.00  0.00           H 0
+HETATM  220 H   0non 01          2.861   1.405  45.045  0.00  0.00           H 0
+HETATM  221 H   0non 01          2.222   4.346  44.200  0.00  0.00           H 0
+HETATM  222 H   0non 01          4.808   2.743  44.629  0.00  0.00           H 0
+HETATM  223 H   0non 01          5.129   4.219  42.655  0.00  0.00           H 0
+HETATM  224 H   0non 01          4.385   5.608  43.559  0.00  0.00           H 0
+HETATM  225 H   0non 01          0.991   1.579  47.039  0.00  0.00           H 0
+HETATM  226 H   0non 01          0.963   1.504  43.868  0.00  0.00           H 0
+HETATM  227 H   0non 01          6.038   5.168  45.151  0.00  0.00           H 0
+HETATM  228 H   0non 01          6.706   1.149  48.008  0.00  0.00           H 0
+HETATM  229 H   0non 01          6.999   2.593  46.021  0.00  0.00           H 0
+HETATM  230 H   0non 01          7.392   4.018  47.074  0.00  0.00           H 0
+HETATM  231 H   0non 01          8.001   0.547  50.029  0.00  0.00           H 0
+HETATM  232 H   0non 01          4.028   1.927  51.878  0.00  0.00           H 0
+HETATM  233 H   0non 01          2.787   2.116  49.076  0.00  0.00           H 0
+HETATM  234 H   0non 01          9.105   2.734  47.893  0.00  0.00           H 0
+CONECT    1    7   21  123    2                                                 
+CONECT    2    1    8    3  124                                                 
+CONECT    3    2    4    9  125                                                 
+CONECT    4    3    5   10  126                                                 
+CONECT    5    4    6  127    7                                                 
+CONECT    6    5   11  128  129                                                 
+CONECT    7    1    5                                                           
+CONECT    8    2  130                                                           
+CONECT    9    3  131                                                           
+CONECT   10    4  132                                                           
+CONECT   11    6  133                                                           
+CONECT   12   32   18  134   13                                                 
+CONECT   13   12   14   19  135                                                 
+CONECT   14   13   15   20  136                                                 
+CONECT   15   14   16   21  137                                                 
+CONECT   16   15   17   18  138                                                 
+CONECT   17   16   22  139  140                                                 
+CONECT   18   12   16                                                           
+CONECT   19   13  141                                                           
+CONECT   20   14  142                                                           
+CONECT   21    1   15                                                           
+CONECT   22   17  143                                                           
+CONECT   23   24   44  144   29                                                 
+CONECT   24   23   25  145   30                                                 
+CONECT   25   24  146   26   31                                                 
+CONECT   26   25   27   32  147                                                 
+CONECT   27   26   28   29  148                                                 
+CONECT   28   27   33  149  150                                                 
+CONECT   29   23   27                                                           
+CONECT   30   24  151                                                           
+CONECT   31   25  152                                                           
+CONECT   32   12   26                                                           
+CONECT   33   28  153                                                           
+CONECT   34   58   35   40  154                                                 
+CONECT   35   34   36   42  155                                                 
+CONECT   36   35   37   43  156                                                 
+CONECT   37   36   38   44  157                                                 
+CONECT   38   37   39   40  158                                                 
+CONECT   39   38   45  159  160                                                 
+CONECT   40   34   38                                                           
+CONECT   41   46  113   95  161                                                 
+CONECT   42   35  162                                                           
+CONECT   43   36  163                                                           
+CONECT   44   23   37                                                           
+CONECT   45   39  164                                                           
+CONECT   46   41   47   97  165                                                 
+CONECT   47   46   48   98  166                                                 
+CONECT   48   47   93   99  167                                                 
+CONECT   49   50   69  168   55                                                 
+CONECT   50   49  169   51   56                                                 
+CONECT   51   50   52   57  170                                                 
+CONECT   52   51   53   58  171                                                 
+CONECT   53   52   54   55  172                                                 
+CONECT   54   53   59  173  174                                                 
+CONECT   55   49   53                                                           
+CONECT   56   50  175                                                           
+CONECT   57   51  176                                                           
+CONECT   58   34   52                                                           
+CONECT   59   54  177                                                           
+CONECT   60   61   66   80  178                                                 
+CONECT   61   60   62   67  179                                                 
+CONECT   62   61   63   68  180                                                 
+CONECT   63   62   64   69  181                                                 
+CONECT   64   63   65   66  182                                                 
+CONECT   65   64   70  183  184                                                 
+CONECT   66   60   64                                                           
+CONECT   67   61  185                                                           
+CONECT   68   62  186                                                           
+CONECT   69   49   63                                                           
+CONECT   70   65  187                                                           
+CONECT   71   72   77   91  188                                                 
+CONECT   72   71   73   78  189                                                 
+CONECT   73   72   74   79  190                                                 
+CONECT   74   73   75   80  191                                                 
+CONECT   75   74   76   77  192                                                 
+CONECT   76   75   81  193  194                                                 
+CONECT   77   71   75                                                           
+CONECT   78   72  195                                                           
+CONECT   79   73  196                                                           
+CONECT   80   60   74                                                           
+CONECT   81   76  197                                                           
+CONECT   82   83   88   99  198                                                 
+CONECT   83   82   84   89  199                                                 
+CONECT   84   83   85   90  200                                                 
+CONECT   85   84   86   91  201                                                 
+CONECT   86   85   87   88  202                                                 
+CONECT   87   86   92  203  204                                                 
+CONECT   88   82   86                                                           
+CONECT   89   83  205                                                           
+CONECT   90   84  206                                                           
+CONECT   91   71   85                                                           
+CONECT   92   87  207                                                           
+CONECT   93   48   94   95  208                                                 
+CONECT   94   93  209  210  100                                                 
+CONECT   95   41   93                                                           
+CONECT   96  211  101  117  118                                                 
+CONECT   97   46  212                                                           
+CONECT   98   47  213                                                           
+CONECT   99   48   82                                                           
+CONECT  100   94  214                                                           
+CONECT  101   96  102  119  215                                                 
+CONECT  102  101  103  120  216                                                 
+CONECT  103  102  115  121  217                                                 
+CONECT  104  105  110  121  218                                                 
+CONECT  105  104  106  111  219                                                 
+CONECT  106  105  107  112  220                                                 
+CONECT  107  106  108  113  221                                                 
+CONECT  108  107  109  110  222                                                 
+CONECT  109  108  114  223  224                                                 
+CONECT  110  104  108                                                           
+CONECT  111  105  225                                                           
+CONECT  112  106  226                                                           
+CONECT  113   41  107                                                           
+CONECT  114  109  227                                                           
+CONECT  115  103  116  117  228                                                 
+CONECT  116  115  122  229  230                                                 
+CONECT  117   96  115                                                           
+CONECT  118   96  231                                                           
+CONECT  119  101  232                                                           
+CONECT  120  102  233                                                           
+CONECT  121  103  104                                                           
+CONECT  122  116  234                                                           
+CONECT  123    1                                                                
+CONECT  124    2                                                                
+CONECT  125    3                                                                
+CONECT  126    4                                                                
+CONECT  127    5                                                                
+CONECT  128    6                                                                
+CONECT  129    6                                                                
+CONECT  130    8                                                                
+CONECT  131    9                                                                
+CONECT  132   10                                                                
+CONECT  133   11                                                                
+CONECT  134   12                                                                
+CONECT  135   13                                                                
+CONECT  136   14                                                                
+CONECT  137   15                                                                
+CONECT  138   16                                                                
+CONECT  139   17                                                                
+CONECT  140   17                                                                
+CONECT  141   19                                                                
+CONECT  142   20                                                                
+CONECT  143   22                                                                
+CONECT  144   23                                                                
+CONECT  145   24                                                                
+CONECT  146   25                                                                
+CONECT  147   26                                                                
+CONECT  148   27                                                                
+CONECT  149   28                                                                
+CONECT  150   28                                                                
+CONECT  151   30                                                                
+CONECT  152   31                                                                
+CONECT  153   33                                                                
+CONECT  154   34                                                                
+CONECT  155   35                                                                
+CONECT  156   36                                                                
+CONECT  157   37                                                                
+CONECT  158   38                                                                
+CONECT  159   39                                                                
+CONECT  160   39                                                                
+CONECT  161   41                                                                
+CONECT  162   42                                                                
+CONECT  163   43                                                                
+CONECT  164   45                                                                
+CONECT  165   46                                                                
+CONECT  166   47                                                                
+CONECT  167   48                                                                
+CONECT  168   49                                                                
+CONECT  169   50                                                                
+CONECT  170   51                                                                
+CONECT  171   52                                                                
+CONECT  172   53                                                                
+CONECT  173   54                                                                
+CONECT  174   54                                                                
+CONECT  175   56                                                                
+CONECT  176   57                                                                
+CONECT  177   59                                                                
+CONECT  178   60                                                                
+CONECT  179   61                                                                
+CONECT  180   62                                                                
+CONECT  181   63                                                                
+CONECT  182   64                                                                
+CONECT  183   65                                                                
+CONECT  184   65                                                                
+CONECT  185   67                                                                
+CONECT  186   68                                                                
+CONECT  187   70                                                                
+CONECT  188   71                                                                
+CONECT  189   72                                                                
+CONECT  190   73                                                                
+CONECT  191   74                                                                
+CONECT  192   75                                                                
+CONECT  193   76                                                                
+CONECT  194   76                                                                
+CONECT  195   78                                                                
+CONECT  196   79                                                                
+CONECT  197   81                                                                
+CONECT  198   82                                                                
+CONECT  199   83                                                                
+CONECT  200   84                                                                
+CONECT  201   85                                                                
+CONECT  202   86                                                                
+CONECT  203   87                                                                
+CONECT  204   87                                                                
+CONECT  205   89                                                                
+CONECT  206   90                                                                
+CONECT  207   92                                                                
+CONECT  208   93                                                                
+CONECT  209   94                                                                
+CONECT  210   94                                                                
+CONECT  211   96                                                                
+CONECT  212   97                                                                
+CONECT  213   98                                                                
+CONECT  214  100                                                                
+CONECT  215  101                                                                
+CONECT  216  102                                                                
+CONECT  217  103                                                                
+CONECT  218  104                                                                
+CONECT  219  105                                                                
+CONECT  220  106                                                                
+CONECT  221  107                                                                
+CONECT  222  108                                                                
+CONECT  223  109                                                                
+CONECT  224  109                                                                
+CONECT  225  111                                                                
+CONECT  226  112                                                                
+CONECT  227  114                                                                
+CONECT  228  115                                                                
+CONECT  229  116                                                                
+CONECT  230  116                                                                
+CONECT  231  118                                                                
+CONECT  232  119                                                                
+CONECT  233  120                                                                
+CONECT  234  122                                                                
+END
Index: tests/regression/Filling/RegularGrid/pre/water.pdb
===================================================================
--- tests/regression/Filling/RegularGrid/pre/water.pdb	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
+++ tests/regression/Filling/RegularGrid/pre/water.pdb	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
@@ -0,0 +1,8 @@
+REMARK created by molecuilder on Tue Feb 16 15:44:56 2016, time step 0
+ATOM      1 O01 0wat 01          5.000   5.000   5.504  0.00  0.00           O 0
+ATOM      2 H01 0wat 01          5.759   5.000   6.009  0.00  0.00           H 0
+ATOM      3 H02 0wat 01          5.759   5.000   5.000  0.00  0.00           H 0
+CONECT    1    2    3                                                           
+CONECT    2    1                                                                
+CONECT    3    1                                                                
+END
Index: tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at
===================================================================
--- tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
+++ tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
@@ -0,0 +1,32 @@
+#
+#    MoleCuilder - creates and alters molecular systems
+#    Copyright (C) 2016 Frederik Heber
+#
+#    This program is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+#
+### fill regular grid with surface with minimum distance
+
+AT_SETUP([Filling - Fill regular grid with surface and minimum distance])
+AT_KEYWORDS([filling fill-regular-grid add-empty-boundary minimum-distance])
+AT_XFAIL_IF([/bin/true])
+
+file=amylose_filled_water.pdb
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file --add-empty-boundary .25,.25,.25 --select-all-atoms --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.pdb --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 12 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 2.5 --min-distance 1. --DoRotate 1 --random-molecule-displacement 0.1], 0, [stdout], [stderr])
+AT_CHECK([grep -q "INFO: 57 out of 108 returned true from predicate." stdout], 0)
+AT_CHECK([diff -I'.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
Index: tests/regression/Filling/testsuite-filling.at
===================================================================
--- tests/regression/Filling/testsuite-filling.at	(revision 50d49dca91aa5db281d312ca5ee0fbad52557a21)
+++ tests/regression/Filling/testsuite-filling.at	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
@@ -34,4 +34,5 @@
 m4_include([Filling/RegularGrid/testsuite-fill-regular-grid.at])
 m4_include([Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at])
+m4_include([Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at])
 
 # filling shape's volumes
Index: tests/regression/Makefile.am
===================================================================
--- tests/regression/Makefile.am	(revision 50d49dca91aa5db281d312ca5ee0fbad52557a21)
+++ tests/regression/Makefile.am	(revision b9d387d86af35ffb36dbc15f04ebe37e10d50d98)
@@ -83,4 +83,5 @@
 	$(srcdir)/Filling/FillVolume/testsuite-fill-volume-sphere.at \
 	$(srcdir)/Filling/RegularGrid/testsuite-fill-regular-grid.at \
+	$(srcdir)/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at \
 	$(srcdir)/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at \
 	$(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
