Added tests for filter restraints post script, closes #21

Author: brianjimenez

bin/test/post/golden_data/filter_restraints/filtered/rank_filtered.list

@@ -0,0 +1,2 @@
+swarm_1_34.pdb   17.023  0.429
+swarm_2_16.pdb   13.976  0.476

bin/test/post/golden_data/filter_restraints/filtered/swarm_1_34.pdb

@@ -0,0 +1,32 @@
+Swarm  Glowworm   Coordinates                                             RecID  LigID  Luciferin  Neigh   VR     RMSD    PDB             Clashes  Scoring
+    1     18 (-20.064, 16.413, -4.341, 0.852, 0.292, 0.081, -0.426, 5.051, -1.921, 0.369, 5.826, 6.162, 6.827, 6.025, -0.421, 1.871, 7.339, -4.650, 6.986, -2.766, -0.566, 6.780, 3.403, 4.693, 7.865, 2.178, 3.711)      0      0    29.87479     0   4.200   -1.000 lightdock_18.pdb      0   20.017
+    1     34 (-14.495, 24.121, -2.250, 0.914, -0.015, -0.106, -0.390, 5.640, 9.134, 7.125, 2.464, 3.373, 1.589, 3.976, 4.410, 0.129, 2.975, 3.702, 2.019, 1.476, 6.235, 5.246, 3.393, 2.443, 1.252, 4.204, 0.030)      0      0    15.42562     1   3.960   -1.000 lightdock_34.pdb      0   17.023
+    2     16 (3.428, 29.066, -8.734, 0.810, 0.500, -0.250, -0.176, 6.424, 2.543, 0.940, 2.726, 1.978, 1.616, 4.353, 6.014, 1.743, 2.351, 3.787, 5.812, -0.912, 4.755, 5.796, -0.805, 4.067, 3.057, 8.842, 7.412)      0      0    20.86746     0   4.200   -1.000 lightdock_16.pdb      0   13.976
+    1     42 (-23.447, 19.918, 5.038, 0.878, 0.098, 0.235, -0.405, 4.497, 1.398, 3.247, 6.486, 5.017, 6.031, -2.309, 6.746, 1.023, 4.364, 1.192, 1.057, 2.366, 7.832, 3.210, 5.634, 2.066, 4.528, 9.321, 7.097)      0      0    19.29800     1   4.040   -1.000 lightdock_42.pdb      0   13.497
+    0     28 (26.239, 5.238, -13.779, 0.733, 0.358, -0.012, 0.579, 3.781, 6.127, 2.501, 3.797, 2.872, 5.402, 8.578, 6.183, 4.832, 7.112, 4.870, 2.787, 6.705, 8.872, -3.081, -2.002, 3.551, -2.113, 2.599, 8.795)      0      0    18.48389     0   4.200   -1.000 lightdock_28.pdb      0   12.377
+    0     35 (30.135, 10.547, -2.332, 0.988, 0.010, 0.077, 0.133, 1.724, 2.700, -0.429, 7.719, 2.564, 7.196, -0.965, 10.810, -0.061, 2.676, 3.536, 7.554, 8.102, 3.818, 11.676, 1.899, 12.548, 2.082, 7.417, 7.983)      0      0    18.28445     0   4.200   -1.000 lightdock_35.pdb      0   12.244
+    2     31 (15.454, 34.918, -14.511, 0.918, 0.345, -0.194, 0.008, 6.904, 9.631, 4.676, 4.734, 3.796, 2.792, 6.628, 3.100, 6.167, 0.663, 0.681, 4.049, 5.488, 3.160, 4.755, 1.736, 6.896, 5.830, 0.224, 5.107)      0      0    14.79334     1   3.880   -1.000 lightdock_31.pdb      0   10.781
+    3      5 (25.850, 31.523, 18.807, 0.949, -0.169, 0.214, -0.161, 2.039, 1.204, 2.117, 1.615, 6.201, 3.595, 3.432, 6.330, 5.662, 4.531, 0.788, 5.291, 1.481, -0.962, 8.594, 3.447, 1.036, 0.549, 6.020, 1.471)      0      0    14.28184     0   3.880   -1.000  lightdock_5.pdb      0   10.166
+    2     20 (13.336, 29.733, -14.033, 0.912, 0.028, -0.337, -0.233, 7.071, 2.673, 3.714, 5.590, 6.906, 3.836, 7.766, 3.479, 0.633, 3.332, -1.893, 0.309, 7.942, 0.553, 9.606, 4.611, 5.613, 2.205, 1.201, 6.064)      0      0    14.18443     0   4.200   -1.000 lightdock_20.pdb      0    9.494
+    3      3 (18.127, 31.879, 25.609, 0.978, 0.117, -0.157, 0.072, 2.869, -2.391, 4.465, 0.895, -1.437, 5.011, -2.151, 5.243, 7.450, 4.000, 5.541, 1.914, 2.815, 4.010, 6.583, 2.400, 6.223, 7.303, 3.970, 7.733)      0      0    12.90776     0   4.200   -1.000  lightdock_3.pdb      0    8.637
+    3     19 (25.005, 17.618, 18.755, 0.911, -0.179, -0.064, 0.367, 6.305, 1.673, 2.684, 2.219, 13.190, 2.793, 5.184, 5.292, 6.109, 5.805, 7.364, 2.377, 7.152, -2.304, 1.729, 9.547, 1.691, 11.946, 2.295, 5.777)      0      0    12.60681     0   4.200   -1.000 lightdock_19.pdb      0    8.435
+    0     22 (30.403, 10.885, -6.002, 0.832, 0.290, -0.289, 0.374, 3.694, 5.399, -0.697, 7.457, 0.532, 0.635, 6.597, 2.385, 2.217, 1.793, 10.061, 3.992, 3.603, 1.741, 3.875, 0.239, 0.922, 5.613, 2.143, 5.320)      0      0    11.89871     0   4.200   -1.000 lightdock_22.pdb      0    7.960
+    2      1 (18.695, 24.025, -17.747, 0.749, 0.415, -0.481, -0.188, 4.514, 4.215, 4.141, 2.136, 6.875, 6.011, 3.875, 1.093, 7.144, 8.166, 3.998, 3.111, 4.877, 7.023, 1.129, 3.955, 5.330, 1.185, 5.015, 9.815)      0      0    11.45004     0   4.200   -1.000  lightdock_1.pdb      0    7.660
+    1     23 (-24.765, 25.961, -0.008, 0.862, 0.098, -0.190, -0.459, 8.908, 3.269, 0.956, 4.861, -5.229, 2.143, 2.369, 2.269, 10.518, 4.269, 6.475, 8.140, 2.037, 9.980, 2.902, 3.829, 3.081, 10.235, 5.425, 0.857)      0      0    10.87479     0   4.200   -1.000 lightdock_23.pdb      0    7.274
+    3     13 (25.927, 31.169, 29.084, 0.842, -0.221, 0.468, -0.153, 7.433, 5.984, 1.035, 1.441, 8.246, 4.922, 3.033, 2.820, -3.143, 4.941, 4.032, 1.444, 7.256, 6.341, 0.550, 4.605, 7.419, 1.650, 6.170, 7.175)      0      0     7.23127     1   3.880   -1.000 lightdock_13.pdb      0    6.799
+    3     31 (29.942, 23.334, 27.621, 0.799, -0.429, 0.263, 0.329, 6.598, 5.064, 4.895, -2.305, -0.400, -0.769, 0.764, 1.237, 5.715, 14.554, 5.769, 1.563, 10.130, 4.363, 0.441, 0.613, -3.342, 0.549, 4.907, 3.004)      0      0     9.42909     0   4.200   -1.000 lightdock_31.pdb      0    6.304
+    2     43 (3.134, 28.740, -15.722, 0.795, -0.022, -0.395, -0.460, 4.033, 6.866, 1.251, 2.054, 4.353, -1.103, 2.486, 6.037, 4.645, 0.108, 9.249, 2.316, 4.753, 4.282, -0.064, 1.197, 4.311, 4.563, 3.455, 1.152)      0      0     9.41602     0   4.200   -1.000 lightdock_43.pdb      0    6.295
+    3     32 (30.237, 26.203, 14.994, 0.985, -0.087, -0.017, 0.148, 3.669, 2.233, 6.246, 1.505, 4.734, 6.520, 3.040, 0.638, 3.100, 7.294, 7.873, 7.826, 2.747, 3.226, 3.135, 2.428, 7.111, 5.491, 3.064, 2.908)      0      0     5.86309     0   4.200   -1.000 lightdock_32.pdb      0    3.912
+    1      2 (-20.137, 11.023, -0.853, 0.970, 0.049, -0.238, -0.020, 6.575, 0.395, 5.677, 1.961, 13.355, 3.729, 2.387, 0.883, 5.757, 3.759, 1.703, 6.681, 6.001, 2.674, 6.001, 5.238, 9.541, 5.693, 5.729, 4.406)      0      0   -10.40662     0   4.200   -1.000  lightdock_2.pdb      0   -7.000
+    3     38 (20.368, 27.438, 14.713, 0.971, 0.131, -0.014, -0.201, 1.443, 2.968, 6.022, 0.720, 5.726, 4.977, -1.339, 8.264, 2.637, 6.579, 4.507, 4.258, 8.674, 2.484, 4.160, 3.530, 10.388, 2.996, 2.826, 2.610)      0      0   -20.42811     0   4.200   -1.000 lightdock_38.pdb      0  -13.722
+    2     32 (13.993, 29.138, -4.784, 0.995, 0.048, 0.003, 0.092, 4.898, 0.301, 7.627, 7.056, 5.366, -3.289, 7.053, 5.352, 2.297, 4.897, 4.645, 3.866, 3.764, 7.599, -0.455, 3.865, 5.443, 5.891, 6.205, 7.692)      0      0   -54.27964     1   3.800   -1.000 lightdock_32.pdb      0  -18.756
+    2     11 (9.015, 31.373, -6.750, 0.757, 0.632, -0.110, 0.121, 3.821, 2.967, 2.325, 6.002, 6.413, 2.193, 2.256, 8.531, 2.239, 3.970, 6.378, 7.214, 6.956, 2.041, 2.925, 0.261, 5.038, 3.193, 9.472, 2.588)      0      0   -32.46411     0   4.200   -1.000 lightdock_11.pdb      0  -21.795
+    0     43 (23.354, 18.556, -7.505, 0.983, 0.049, -0.168, 0.056, 5.709, 3.117, 4.114, 3.319, 5.415, 4.088, 2.442, 3.832, 7.182, 6.691, -0.048, 4.728, 3.481, 5.085, 6.019, 4.411, 4.180, 0.652, -2.058, 5.229)      0      0   -47.61927     0   4.200   -1.000 lightdock_43.pdb      0  -31.960
+    1      4 (-18.180, 18.241, 6.222, 0.924, 0.001, -0.271, -0.272, 5.271, 2.173, 8.123, 5.615, 5.183, 4.633, 4.110, -1.952, 3.478, 2.656, 1.278, 9.584, 7.647, 3.788, 1.361, 2.765, 3.728, 5.582, 3.144, 0.087)      0      0   -59.23421     0   4.200   -1.000  lightdock_4.pdb      0  -39.750
+    0     47 (25.230, 2.571, -0.330, 0.858, -0.137, -0.214, 0.447, 3.292, 6.391, 7.207, -0.311, 3.013, 6.442, 8.349, 0.397, 0.649, 3.856, 6.284, 4.504, 10.221, 8.029, -0.793, 1.487, 12.190, 7.299, 3.028, 0.657)      0      0   -70.43606     0   4.200   -1.000 lightdock_47.pdb      0  -47.263
+    3      9 (20.735, 23.408, 23.142, 0.901, -0.237, 0.363, -0.015, 1.317, -1.105, 1.595, 1.463, 5.741, -2.699, 0.231, 6.166, 5.668, 4.901, 0.595, 4.672, 6.942, -0.008, 0.802, 4.345, 5.379, 4.746, 6.731, 5.109)      0      0   -76.59613     0   4.200   -1.000  lightdock_9.pdb      0  -51.395
+    2     25 (16.058, 19.402, -12.294, 0.728, 0.470, -0.470, 0.170, 2.895, 5.985, 6.836, 4.689, -2.318, -1.712, 7.974, -0.358, 2.252, 1.550, 1.372, 3.777, 1.416, 7.001, 1.299, 0.496, -0.413, 7.563, 1.512, -1.175)      0      0  -144.94392     0   4.200   -1.000 lightdock_25.pdb      0  -97.237
+    0     11 (20.620, 6.919, 0.435, 0.936, 0.061, 0.145, 0.314, 6.410, 8.001, 4.353, 5.327, -0.323, -3.858, 5.757, 4.626, 4.648, 5.156, 5.559, 3.455, 9.800, 5.113, 4.652, -0.298, 2.412, 1.919, 5.339, 5.607)      0      0  -181.48380     0   4.200   -1.000 lightdock_11.pdb      0 -121.746
+    0     40 (19.146, 13.692, -9.899, 0.845, 0.298, -0.271, 0.350, 9.341, 3.689, -0.076, 7.500, 3.092, 5.324, 5.492, 4.785, 3.209, 2.005, 2.974, 3.862, 5.195, 8.627, 3.795, 1.556, 0.208, 10.406, 6.689, 4.721)      0      0  -191.22127     0   4.200   -1.000 lightdock_40.pdb      0 -128.277
+    0     23 (20.611, 13.861, 0.797, 0.889, 0.054, -0.359, 0.281, 9.232, 8.821, 1.149, 4.681, 7.233, 5.459, 4.406, 5.637, -0.041, 6.423, 7.422, 2.380, 3.362, 1.584, 3.265, 4.100, 4.468, 3.922, 5.894, 2.620)      0      0  -203.30074     0   4.200   -1.000 lightdock_23.pdb      0 -136.379
+    1     33 (-11.102, 14.694, 1.989, 0.928, 0.137, 0.086, -0.335, 3.773, 6.726, 3.601, 6.517, 4.168, 5.244, 5.989, 3.868, 6.409, 6.322, 4.693, 2.761, 9.100, 1.818, 5.492, 1.428, 6.788, 0.648, 1.602, 6.133)      0      0  -323.09038     0   3.960   -1.000 lightdock_33.pdb      0 -198.585

bin/test/post/golden_data/filter_restraints/filtered/swarm_2_16.pdb

@@ -0,0 +1,21 @@
+R A.ILE.198
+R A.GLU.197
+R A.PRO.196
+R A.ARG.194
+R A.SER.202
+R A.LYS.203
+R A.TYR.205
+R A.THR.206
+R A.GLY.204
+R A.PRO.298
+R A.ASN.297
+R A.SER.208
+L B.ASN.14
+L B.ASN.13
+L B.THR.12
+L B.THR.16
+L B.ASP.19
+L B.GLU.18
+L B.ASP.10
+L B.GLN.9
+L B.GLY.42

bin/test/post/golden_data/filter_restraints/rank_by_scoring.list

@@ -0,0 +1,8 @@
+0:9:12.37728:28:lightdock_28.pdb
+1:8:12.24351:35:lightdock_35.pdb
+2:14: 7.96045:22:lightdock_22.pdb
+3:4:-31.95958:43:lightdock_43.pdb
+4:9:-47.26331:47:lightdock_47.pdb
+5:2:-121.74551:11:lightdock_11.pdb
+6:3:-128.27664:40:lightdock_40.pdb
+7:1:-136.37861:23:lightdock_23.pdb