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Commit fc57e818 authored by James Graham's avatar James Graham
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Refactor tests for Frame class - no more xfail

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pycgtool/frame.py
+ 8
− 1
View file @ fc57e818
...@@ -346,7 +346,8 @@ class Frame: ...@@ -346,7 +346,8 @@ class Frame:
if gro is not None: if gro is not None:
open_xtc = {"simpletraj": FrameReaderSimpleTraj, open_xtc = {"simpletraj": FrameReaderSimpleTraj,
"mdtraj": FrameReaderMDTraj} "mdtraj": FrameReaderMDTraj,
"mdanalysis": FrameReaderMDAnalysis}
try: try:
self._trajreader = open_xtc[xtc_reader](gro, xtc, frame_start=frame_start) self._trajreader = open_xtc[xtc_reader](gro, xtc, frame_start=frame_start)
except KeyError as e: except KeyError as e:
...@@ -364,6 +365,12 @@ class Frame: ...@@ -364,6 +365,12 @@ class Frame:
@classmethod @classmethod
def instance_from_reader(cls, reader): def instance_from_reader(cls, reader):
"""
Return Frame instance initialised from existing FrameReader object
:param FrameReader reader: FrameReader object
:return: Frame instance
"""
obj = cls() obj = cls()
obj._trajreader = reader obj._trajreader = reader
obj._trajreader.initialise_frame(obj) obj._trajreader.initialise_frame(obj)
......
test/data/water.pdb 0 → 100644
+ 669
− 0
View file @ fc57e818
TITLE Water
REMARK THIS IS A SIMULATION BOX
CRYST1 18.987 18.987 18.987 90.00 90.00 90.00 P 1 1
MODEL 1
ATOM 1 OW SOL 1 6.960 13.300 12.110 1.00 0.00
ATOM 2 HW1 SOL 1 6.620 12.360 12.030 1.00 0.00
ATOM 3 HW2 SOL 1 7.900 13.340 11.790 1.00 0.00
ATOM 4 OW SOL 2 7.000 2.890 3.760 1.00 0.00
ATOM 5 HW1 SOL 2 7.140 2.110 4.360 1.00 0.00
ATOM 6 HW2 SOL 2 6.290 3.480 4.130 1.00 0.00
ATOM 7 OW SOL 3 14.800 0.880 4.820 1.00 0.00
ATOM 8 HW1 SOL 3 14.170 0.220 4.420 1.00 0.00
ATOM 9 HW2 SOL 3 14.940 0.660 5.790 1.00 0.00
ATOM 10 OW SOL 4 1.310 13.390 0.010 1.00 0.00
ATOM 11 HW1 SOL 4 2.220 12.990 0.000 1.00 0.00
ATOM 12 HW2 SOL 4 1.290 14.200 -0.580 1.00 0.00
ATOM 13 OW SOL 5 9.620 1.630 2.790 1.00 0.00
ATOM 14 HW1 SOL 5 10.260 1.060 2.280 1.00 0.00
ATOM 15 HW2 SOL 5 8.900 1.970 2.170 1.00 0.00
ATOM 16 OW SOL 6 4.670 18.840 4.610 1.00 0.00
ATOM 17 HW1 SOL 6 4.810 18.030 5.180 1.00 0.00
ATOM 18 HW2 SOL 6 5.550 19.220 4.350 1.00 0.00
ATOM 19 OW SOL 7 18.230 6.250 9.910 1.00 0.00
ATOM 20 HW1 SOL 7 17.820 6.830 10.620 1.00 0.00
ATOM 21 HW2 SOL 7 18.140 5.290 10.180 1.00 0.00
ATOM 22 OW SOL 8 8.970 16.720 8.510 1.00 0.00
ATOM 23 HW1 SOL 8 9.240 17.680 8.590 1.00 0.00
ATOM 24 HW2 SOL 8 8.550 16.420 9.360 1.00 0.00
ATOM 25 OW SOL 9 3.940 14.700 6.080 1.00 0.00
ATOM 26 HW1 SOL 9 4.050 15.620 6.460 1.00 0.00
ATOM 27 HW2 SOL 9 4.590 14.570 5.330 1.00 0.00
ATOM 28 OW SOL 10 8.850 0.120 15.120 1.00 0.00
ATOM 29 HW1 SOL 10 9.510 0.450 15.800 1.00 0.00
ATOM 30 HW2 SOL 10 9.020 -0.850 14.940 1.00 0.00
ATOM 31 OW SOL 11 5.930 2.070 18.230 1.00 0.00
ATOM 32 HW1 SOL 11 5.830 1.610 17.350 1.00 0.00
ATOM 33 HW2 SOL 11 5.210 1.770 18.850 1.00 0.00
ATOM 34 OW SOL 12 8.730 16.180 11.890 1.00 0.00
ATOM 35 HW1 SOL 12 7.900 16.580 11.500 1.00 0.00
ATOM 36 HW2 SOL 12 8.820 15.230 11.590 1.00 0.00
ATOM 37 OW SOL 13 11.480 4.800 16.400 1.00 0.00
ATOM 38 HW1 SOL 13 10.520 4.720 16.130 1.00 0.00
ATOM 39 HW2 SOL 13 11.680 4.180 17.150 1.00 0.00
ATOM 40 OW SOL 14 5.640 18.660 11.070 1.00 0.00
ATOM 41 HW1 SOL 14 5.760 19.420 11.710 1.00 0.00
ATOM 42 HW2 SOL 14 4.950 18.030 11.420 1.00 0.00
ATOM 43 OW SOL 15 13.050 2.500 12.190 1.00 0.00
ATOM 44 HW1 SOL 15 13.560 1.780 11.700 1.00 0.00
ATOM 45 HW2 SOL 15 13.300 2.480 13.160 1.00 0.00
ATOM 46 OW SOL 16 18.170 12.380 1.530 1.00 0.00
ATOM 47 HW1 SOL 16 17.990 13.090 2.210 1.00 0.00
ATOM 48 HW2 SOL 16 18.890 12.690 0.910 1.00 0.00
ATOM 49 OW SOL 17 0.820 1.020 8.130 1.00 0.00
ATOM 50 HW1 SOL 17 1.270 1.430 8.920 1.00 0.00
ATOM 51 HW2 SOL 17 1.070 0.050 8.080 1.00 0.00
ATOM 52 OW SOL 18 12.920 5.220 12.170 1.00 0.00
ATOM 53 HW1 SOL 18 13.900 5.240 11.960 1.00 0.00
ATOM 54 HW2 SOL 18 12.630 4.280 12.320 1.00 0.00
ATOM 55 OW SOL 19 14.950 6.310 18.100 1.00 0.00
ATOM 56 HW1 SOL 19 14.860 6.790 18.970 1.00 0.00
ATOM 57 HW2 SOL 19 14.660 6.910 17.360 1.00 0.00
ATOM 58 OW SOL 20 14.160 9.510 11.450 1.00 0.00
ATOM 59 HW1 SOL 20 14.790 9.000 10.860 1.00 0.00
ATOM 60 HW2 SOL 20 13.670 8.860 12.030 1.00 0.00
ATOM 61 OW SOL 21 9.150 11.850 9.380 1.00 0.00
ATOM 62 HW1 SOL 21 9.090 10.910 9.050 1.00 0.00
ATOM 63 HW2 SOL 21 8.340 12.360 9.080 1.00 0.00
ATOM 64 OW SOL 22 16.540 17.870 10.110 1.00 0.00
ATOM 65 HW1 SOL 22 17.200 17.890 10.850 1.00 0.00
ATOM 66 HW2 SOL 22 16.800 17.160 9.450 1.00 0.00
ATOM 67 OW SOL 23 3.450 8.710 8.450 1.00 0.00
ATOM 68 HW1 SOL 23 3.680 8.000 9.110 1.00 0.00
ATOM 69 HW2 SOL 23 2.460 8.840 8.430 1.00 0.00
ATOM 70 OW SOL 24 17.690 6.920 15.990 1.00 0.00
ATOM 71 HW1 SOL 24 17.450 6.010 16.320 1.00 0.00
ATOM 72 HW2 SOL 24 16.860 7.440 15.800 1.00 0.00
ATOM 73 OW SOL 25 16.490 17.990 17.440 1.00 0.00
ATOM 74 HW1 SOL 25 15.990 17.300 16.920 1.00 0.00
ATOM 75 HW2 SOL 25 16.570 18.820 16.900 1.00 0.00
ATOM 76 OW SOL 26 15.920 5.430 3.240 1.00 0.00
ATOM 77 HW1 SOL 26 15.620 6.210 3.790 1.00 0.00
ATOM 78 HW2 SOL 26 15.420 5.430 2.370 1.00 0.00
ATOM 79 OW SOL 27 8.570 10.790 18.190 1.00 0.00
ATOM 80 HW1 SOL 27 8.380 9.940 18.670 1.00 0.00
ATOM 81 HW2 SOL 27 9.540 10.840 17.960 1.00 0.00
ATOM 82 OW SOL 28 18.890 12.880 16.390 1.00 0.00
ATOM 83 HW1 SOL 28 19.000 11.920 16.140 1.00 0.00
ATOM 84 HW2 SOL 28 19.250 13.020 17.320 1.00 0.00
ATOM 85 OW SOL 29 12.490 11.360 10.610 1.00 0.00
ATOM 86 HW1 SOL 29 12.650 11.820 9.730 1.00 0.00
ATOM 87 HW2 SOL 29 13.270 10.760 10.810 1.00 0.00
ATOM 88 OW SOL 30 9.110 3.890 15.620 1.00 0.00
ATOM 89 HW1 SOL 30 8.960 3.560 14.680 1.00 0.00
ATOM 90 HW2 SOL 30 8.440 4.610 15.820 1.00 0.00
ATOM 91 OW SOL 31 3.050 10.090 3.160 1.00 0.00
ATOM 92 HW1 SOL 31 2.160 10.300 3.580 1.00 0.00
ATOM 93 HW2 SOL 31 3.620 10.910 3.180 1.00 0.00
ATOM 94 OW SOL 32 3.570 6.110 5.860 1.00 0.00
ATOM 95 HW1 SOL 32 2.600 6.050 5.630 1.00 0.00
ATOM 96 HW2 SOL 32 3.680 6.610 6.720 1.00 0.00
ATOM 97 OW SOL 33 2.350 1.590 15.920 1.00 0.00
ATOM 98 HW1 SOL 33 2.530 0.660 15.600 1.00 0.00
ATOM 99 HW2 SOL 33 2.170 1.580 16.900 1.00 0.00
ATOM 100 OW SOL 34 11.200 11.560 17.500 1.00 0.00
ATOM 101 HW1 SOL 34 11.410 10.780 18.080 1.00 0.00
ATOM 102 HW2 SOL 34 12.030 12.080 17.300 1.00 0.00
ATOM 103 OW SOL 35 8.840 9.480 8.000 1.00 0.00
ATOM 104 HW1 SOL 35 7.860 9.460 8.190 1.00 0.00
ATOM 105 HW2 SOL 35 9.290 8.710 8.450 1.00 0.00
ATOM 106 OW SOL 36 6.970 12.070 1.720 1.00 0.00
ATOM 107 HW1 SOL 36 6.830 11.770 0.770 1.00 0.00
ATOM 108 HW2 SOL 36 7.710 11.540 2.130 1.00 0.00
ATOM 109 OW SOL 37 3.660 17.020 12.070 1.00 0.00
ATOM 110 HW1 SOL 37 2.770 16.820 11.660 1.00 0.00
ATOM 111 HW2 SOL 37 3.540 17.600 12.870 1.00 0.00
ATOM 112 OW SOL 38 16.750 9.230 18.800 1.00 0.00
ATOM 113 HW1 SOL 38 17.490 9.060 18.160 1.00 0.00
ATOM 114 HW2 SOL 38 16.050 9.800 18.360 1.00 0.00
ATOM 115 OW SOL 39 8.890 1.730 12.930 1.00 0.00
ATOM 116 HW1 SOL 39 8.980 1.180 13.760 1.00 0.00
ATOM 117 HW2 SOL 39 9.670 1.560 12.330 1.00 0.00
ATOM 118 OW SOL 40 8.260 6.700 15.270 1.00 0.00
ATOM 119 HW1 SOL 40 7.550 7.180 15.800 1.00 0.00
ATOM 120 HW2 SOL 40 9.040 7.310 15.140 1.00 0.00
ATOM 121 OW SOL 41 1.640 10.770 11.180 1.00 0.00
ATOM 122 HW1 SOL 41 0.710 10.670 10.820 1.00 0.00
ATOM 123 HW2 SOL 41 2.170 11.380 10.590 1.00 0.00
ATOM 124 OW SOL 42 7.940 8.600 0.620 1.00 0.00
ATOM 125 HW1 SOL 42 8.630 8.530 1.340 1.00 0.00
ATOM 126 HW2 SOL 42 7.680 7.680 0.320 1.00 0.00
ATOM 127 OW SOL 43 9.350 4.660 3.510 1.00 0.00
ATOM 128 HW1 SOL 43 10.100 4.180 3.980 1.00 0.00
ATOM 129 HW2 SOL 43 8.630 4.000 3.280 1.00 0.00
ATOM 130 OW SOL 44 10.420 15.150 17.740 1.00 0.00
ATOM 131 HW1 SOL 44 10.510 14.310 17.210 1.00 0.00
ATOM 132 HW2 SOL 44 11.060 15.840 17.390 1.00 0.00
ATOM 133 OW SOL 45 7.320 12.790 16.470 1.00 0.00
ATOM 134 HW1 SOL 45 7.620 12.060 17.080 1.00 0.00
ATOM 135 HW2 SOL 45 7.960 12.860 15.700 1.00 0.00
ATOM 136 OW SOL 46 2.020 6.540 9.850 1.00 0.00
ATOM 137 HW1 SOL 46 2.180 6.450 10.830 1.00 0.00
ATOM 138 HW2 SOL 46 1.090 6.880 9.690 1.00 0.00
ATOM 139 OW SOL 47 17.780 8.980 4.240 1.00 0.00
ATOM 140 HW1 SOL 47 17.230 8.680 5.020 1.00 0.00
ATOM 141 HW2 SOL 47 18.140 8.180 3.760 1.00 0.00
ATOM 142 OW SOL 48 10.770 5.760 6.640 1.00 0.00
ATOM 143 HW1 SOL 48 11.140 6.660 6.850 1.00 0.00
ATOM 144 HW2 SOL 48 10.680 5.230 7.480 1.00 0.00
ATOM 145 OW SOL 49 11.480 17.660 12.680 1.00 0.00
ATOM 146 HW1 SOL 49 11.190 18.430 12.100 1.00 0.00
ATOM 147 HW2 SOL 49 10.670 17.220 13.070 1.00 0.00
ATOM 148 OW SOL 50 7.030 18.440 2.940 1.00 0.00
ATOM 149 HW1 SOL 50 7.510 18.300 3.800 1.00 0.00
ATOM 150 HW2 SOL 50 7.660 18.840 2.270 1.00 0.00
ATOM 151 OW SOL 51 10.110 14.510 2.360 1.00 0.00
ATOM 152 HW1 SOL 51 9.290 14.780 1.850 1.00 0.00
ATOM 153 HW2 SOL 51 10.060 14.880 3.290 1.00 0.00
ATOM 154 OW SOL 52 4.940 5.880 1.660 1.00 0.00
ATOM 155 HW1 SOL 52 4.860 6.550 2.400 1.00 0.00
ATOM 156 HW2 SOL 52 4.110 5.910 1.100 1.00 0.00
ATOM 157 OW SOL 53 10.090 0.490 8.240 1.00 0.00
ATOM 158 HW1 SOL 53 9.520 1.290 8.050 1.00 0.00
ATOM 159 HW2 SOL 53 10.790 0.400 7.530 1.00 0.00
ATOM 160 OW SOL 54 0.240 17.030 15.500 1.00 0.00
ATOM 161 HW1 SOL 54 -0.020 17.980 15.340 1.00 0.00
ATOM 162 HW2 SOL 54 -0.190 16.450 14.800 1.00 0.00
ATOM 163 OW SOL 55 15.130 16.240 15.640 1.00 0.00
ATOM 164 HW1 SOL 55 15.070 16.740 14.780 1.00 0.00
ATOM 165 HW2 SOL 55 15.540 15.340 15.470 1.00 0.00
ATOM 166 OW SOL 56 14.140 17.760 13.180 1.00 0.00
ATOM 167 HW1 SOL 56 13.160 17.810 12.950 1.00 0.00
ATOM 168 HW2 SOL 56 14.650 17.390 12.410 1.00 0.00
ATOM 169 OW SOL 57 11.240 9.790 14.320 1.00 0.00
ATOM 170 HW1 SOL 57 12.220 9.780 14.520 1.00 0.00
ATOM 171 HW2 SOL 57 10.810 10.570 14.780 1.00 0.00
ATOM 172 OW SOL 58 14.300 6.300 9.500 1.00 0.00
ATOM 173 HW1 SOL 58 14.280 5.410 9.040 1.00 0.00
ATOM 174 HW2 SOL 58 14.790 6.210 10.370 1.00 0.00
ATOM 175 OW SOL 59 17.100 1.760 3.800 1.00 0.00
ATOM 176 HW1 SOL 59 17.860 1.680 4.430 1.00 0.00
ATOM 177 HW2 SOL 59 16.300 1.270 4.170 1.00 0.00
ATOM 178 OW SOL 60 5.080 13.840 17.510 1.00 0.00
ATOM 179 HW1 SOL 60 4.590 13.120 18.000 1.00 0.00
ATOM 180 HW2 SOL 60 5.950 13.490 17.180 1.00 0.00
ATOM 181 OW SOL 61 14.020 3.760 4.120 1.00 0.00
ATOM 182 HW1 SOL 61 14.740 4.390 3.840 1.00 0.00
ATOM 183 HW2 SOL 61 14.430 2.950 4.540 1.00 0.00
ATOM 184 OW SOL 62 5.300 17.330 7.100 1.00 0.00
ATOM 185 HW1 SOL 62 5.020 18.190 7.540 1.00 0.00
ATOM 186 HW2 SOL 62 5.720 16.740 7.780 1.00 0.00
ATOM 187 OW SOL 63 11.690 12.470 1.810 1.00 0.00
ATOM 188 HW1 SOL 63 11.240 13.360 1.790 1.00 0.00
ATOM 189 HW2 SOL 63 11.190 11.830 1.230 1.00 0.00
ATOM 190 OW SOL 64 9.870 7.550 9.630 1.00 0.00
ATOM 191 HW1 SOL 64 10.330 6.670 9.520 1.00 0.00
ATOM 192 HW2 SOL 64 10.480 8.180 10.110 1.00 0.00
ATOM 193 OW SOL 65 14.730 0.900 10.650 1.00 0.00
ATOM 194 HW1 SOL 65 14.270 0.980 9.760 1.00 0.00
ATOM 195 HW2 SOL 65 15.440 0.200 10.590 1.00 0.00
ATOM 196 OW SOL 66 13.400 13.110 17.030 1.00 0.00
ATOM 197 HW1 SOL 66 13.940 13.840 17.460 1.00 0.00
ATOM 198 HW2 SOL 66 13.550 13.110 16.050 1.00 0.00
ATOM 199 OW SOL 67 0.710 3.490 2.440 1.00 0.00
ATOM 200 HW1 SOL 67 1.560 3.310 2.940 1.00 0.00
ATOM 201 HW2 SOL 67 0.400 2.650 2.000 1.00 0.00
ATOM 202 OW SOL 68 14.910 4.580 14.810 1.00 0.00
ATOM 203 HW1 SOL 68 15.300 4.290 13.930 1.00 0.00
ATOM 204 HW2 SOL 68 14.100 4.040 15.010 1.00 0.00
ATOM 205 OW SOL 69 3.260 15.250 1.820 1.00 0.00
ATOM 206 HW1 SOL 69 3.830 16.040 1.580 1.00 0.00
ATOM 207 HW2 SOL 69 3.530 14.470 1.260 1.00 0.00
ATOM 208 OW SOL 70 15.110 0.080 7.200 1.00 0.00
ATOM 209 HW1 SOL 70 15.310 0.830 7.840 1.00 0.00
ATOM 210 HW2 SOL 70 15.830 -0.600 7.250 1.00 0.00
ATOM 211 OW SOL 71 12.070 7.210 18.300 1.00 0.00
ATOM 212 HW1 SOL 71 11.470 6.650 18.870 1.00 0.00
ATOM 213 HW2 SOL 71 12.180 6.770 17.400 1.00 0.00
ATOM 214 OW SOL 72 18.830 9.950 7.950 1.00 0.00
ATOM 215 HW1 SOL 72 18.820 10.550 8.750 1.00 0.00
ATOM 216 HW2 SOL 72 17.890 9.790 7.650 1.00 0.00
ATOM 217 OW SOL 73 12.610 2.020 2.780 1.00 0.00
ATOM 218 HW1 SOL 73 12.340 2.260 1.850 1.00 0.00
ATOM 219 HW2 SOL 73 13.090 2.790 3.200 1.00 0.00
ATOM 220 OW SOL 74 1.380 4.310 13.840 1.00 0.00
ATOM 221 HW1 SOL 74 2.020 4.390 14.600 1.00 0.00
ATOM 222 HW2 SOL 74 1.350 3.370 13.520 1.00 0.00
ATOM 223 OW SOL 75 12.310 7.910 7.520 1.00 0.00
ATOM 224 HW1 SOL 75 12.750 8.780 7.320 1.00 0.00
ATOM 225 HW2 SOL 75 12.930 7.340 8.060 1.00 0.00
ATOM 226 OW SOL 76 0.710 16.310 2.690 1.00 0.00
ATOM 227 HW1 SOL 76 0.330 16.700 1.850 1.00 0.00
ATOM 228 HW2 SOL 76 1.470 15.700 2.460 1.00 0.00
ATOM 229 OW SOL 77 1.600 2.360 10.470 1.00 0.00
ATOM 230 HW1 SOL 77 2.550 2.520 10.210 1.00 0.00
ATOM 231 HW2 SOL 77 1.570 1.850 11.330 1.00 0.00
ATOM 232 OW SOL 78 14.580 14.480 4.640 1.00 0.00
ATOM 233 HW1 SOL 78 14.840 15.430 4.440 1.00 0.00
ATOM 234 HW2 SOL 78 13.600 14.440 4.810 1.00 0.00
ATOM 235 OW SOL 79 4.490 12.500 2.830 1.00 0.00
ATOM 236 HW1 SOL 79 5.460 12.280 2.720 1.00 0.00
ATOM 237 HW2 SOL 79 4.390 13.360 3.320 1.00 0.00
ATOM 238 OW SOL 80 1.130 15.580 17.550 1.00 0.00
ATOM 239 HW1 SOL 80 0.720 16.130 16.820 1.00 0.00
ATOM 240 HW2 SOL 80 2.080 15.870 17.700 1.00 0.00
ATOM 241 OW SOL 81 3.650 4.210 9.270 1.00 0.00
ATOM 242 HW1 SOL 81 4.510 4.490 8.820 1.00 0.00
ATOM 243 HW2 SOL 81 3.010 4.980 9.250 1.00 0.00
ATOM 244 OW SOL 82 14.390 12.320 2.770 1.00 0.00
ATOM 245 HW1 SOL 82 14.620 12.880 3.570 1.00 0.00
ATOM 246 HW2 SOL 82 13.390 12.270 2.680 1.00 0.00
ATOM 247 OW SOL 83 10.190 5.240 0.760 1.00 0.00
ATOM 248 HW1 SOL 83 9.510 5.630 0.130 1.00 0.00
ATOM 249 HW2 SOL 83 9.750 5.010 1.630 1.00 0.00
ATOM 250 OW SOL 84 15.640 5.460 11.740 1.00 0.00
ATOM 251 HW1 SOL 84 15.840 4.510 11.500 1.00 0.00
ATOM 252 HW2 SOL 84 16.360 5.810 12.340 1.00 0.00
ATOM 253 OW SOL 85 6.170 0.870 15.480 1.00 0.00
ATOM 254 HW1 SOL 85 7.060 0.510 15.770 1.00 0.00
ATOM 255 HW2 SOL 85 6.300 1.430 14.650 1.00 0.00
ATOM 256 OW SOL 86 17.720 3.960 5.360 1.00 0.00
ATOM 257 HW1 SOL 86 17.240 3.880 4.490 1.00 0.00
ATOM 258 HW2 SOL 86 18.410 3.240 5.430 1.00 0.00
ATOM 259 OW SOL 87 3.980 6.740 17.460 1.00 0.00
ATOM 260 HW1 SOL 87 4.080 7.250 16.610 1.00 0.00
ATOM 261 HW2 SOL 87 4.660 7.060 18.120 1.00 0.00
ATOM 262 OW SOL 88 13.960 10.070 15.080 1.00 0.00
ATOM 263 HW1 SOL 88 14.060 10.080 16.080 1.00 0.00
ATOM 264 HW2 SOL 88 14.860 10.080 14.650 1.00 0.00
ATOM 265 OW SOL 89 3.660 1.240 0.770 1.00 0.00
ATOM 266 HW1 SOL 89 3.310 1.830 1.500 1.00 0.00
ATOM 267 HW2 SOL 89 2.920 1.010 0.140 1.00 0.00
ATOM 268 OW SOL 90 5.140 5.540 13.900 1.00 0.00
ATOM 269 HW1 SOL 90 5.110 5.000 14.740 1.00 0.00
ATOM 270 HW2 SOL 90 5.640 6.390 14.080 1.00 0.00
ATOM 271 OW SOL 91 15.750 8.850 9.270 1.00 0.00
ATOM 272 HW1 SOL 91 15.780 9.420 8.440 1.00 0.00
ATOM 273 HW2 SOL 91 15.430 7.930 9.020 1.00 0.00
ATOM 274 OW SOL 92 18.380 14.630 7.030 1.00 0.00
ATOM 275 HW1 SOL 92 17.860 13.840 6.710 1.00 0.00
ATOM 276 HW2 SOL 92 19.100 14.840 6.370 1.00 0.00
ATOM 277 OW SOL 93 15.170 10.000 3.740 1.00 0.00
ATOM 278 HW1 SOL 93 16.160 9.940 3.870 1.00 0.00
ATOM 279 HW2 SOL 93 14.920 10.960 3.570 1.00 0.00
ATOM 280 OW SOL 94 9.670 9.890 5.420 1.00 0.00
ATOM 281 HW1 SOL 94 10.120 9.050 5.140 1.00 0.00
ATOM 282 HW2 SOL 94 9.300 9.790 6.340 1.00 0.00
ATOM 283 OW SOL 95 14.220 12.870 14.330 1.00 0.00
ATOM 284 HW1 SOL 95 14.980 13.360 14.770 1.00 0.00
ATOM 285 HW2 SOL 95 14.520 11.960 14.050 1.00 0.00
ATOM 286 OW SOL 96 14.960 7.090 4.950 1.00 0.00
ATOM 287 HW1 SOL 96 14.530 7.960 5.210 1.00 0.00
ATOM 288 HW2 SOL 96 15.570 6.790 5.680 1.00 0.00
ATOM 289 OW SOL 97 15.380 1.610 16.350 1.00 0.00
ATOM 290 HW1 SOL 97 15.510 2.560 16.650 1.00 0.00
ATOM 291 HW2 SOL 97 14.420 1.370 16.410 1.00 0.00
ATOM 292 OW SOL 98 5.540 8.340 16.040 1.00 0.00
ATOM 293 HW1 SOL 98 5.870 8.730 15.180 1.00 0.00
ATOM 294 HW2 SOL 98 5.220 9.080 16.640 1.00 0.00
ATOM 295 OW SOL 99 16.610 16.730 2.860 1.00 0.00
ATOM 296 HW1 SOL 99 16.350 17.380 2.150 1.00 0.00
ATOM 297 HW2 SOL 99 17.140 17.200 3.560 1.00 0.00
ATOM 298 OW SOL 100 3.830 12.250 6.920 1.00 0.00
ATOM 299 HW1 SOL 100 2.930 11.870 6.680 1.00 0.00
ATOM 300 HW2 SOL 100 3.870 13.210 6.650 1.00 0.00
ATOM 301 OW SOL 101 3.280 2.500 3.450 1.00 0.00
ATOM 302 HW1 SOL 101 3.840 3.310 3.640 1.00 0.00
ATOM 303 HW2 SOL 101 3.670 1.710 3.930 1.00 0.00
ATOM 304 OW SOL 102 8.790 1.420 5.340 1.00 0.00
ATOM 305 HW1 SOL 102 9.150 1.600 4.430 1.00 0.00
ATOM 306 HW2 SOL 102 9.190 2.070 5.990 1.00 0.00
ATOM 307 OW SOL 103 6.250 1.740 12.860 1.00 0.00
ATOM 308 HW1 SOL 103 7.250 1.780 12.920 1.00 0.00
ATOM 309 HW2 SOL 103 5.910 2.570 12.420 1.00 0.00
ATOM 310 OW SOL 104 5.120 17.700 1.050 1.00 0.00
ATOM 311 HW1 SOL 104 5.820 17.640 1.760 1.00 0.00
ATOM 312 HW2 SOL 104 4.560 18.510 1.190 1.00 0.00
ATOM 313 OW SOL 105 1.280 17.380 8.350 1.00 0.00
ATOM 314 HW1 SOL 105 1.570 16.670 7.710 1.00 0.00
ATOM 315 HW2 SOL 105 1.410 17.060 9.290 1.00 0.00
ATOM 316 OW SOL 106 15.040 7.710 1.460 1.00 0.00
ATOM 317 HW1 SOL 106 15.390 8.550 1.050 1.00 0.00
ATOM 318 HW2 SOL 106 14.690 7.910 2.370 1.00 0.00
ATOM 319 OW SOL 107 18.790 0.520 1.740 1.00 0.00
ATOM 320 HW1 SOL 107 18.360 -0.320 1.410 1.00 0.00
ATOM 321 HW2 SOL 107 18.150 1.020 2.330 1.00 0.00
ATOM 322 OW SOL 108 13.550 16.420 10.730 1.00 0.00
ATOM 323 HW1 SOL 108 12.850 16.420 11.440 1.00 0.00
ATOM 324 HW2 SOL 108 13.120 16.260 9.840 1.00 0.00
ATOM 325 OW SOL 109 0.880 16.660 11.050 1.00 0.00
ATOM 326 HW1 SOL 109 0.200 17.080 11.640 1.00 0.00
ATOM 327 HW2 SOL 109 0.470 15.880 10.570 1.00 0.00
ATOM 328 OW SOL 110 17.870 14.100 3.490 1.00 0.00
ATOM 329 HW1 SOL 110 17.290 14.830 3.140 1.00 0.00
ATOM 330 HW2 SOL 110 18.660 14.500 3.960 1.00 0.00
ATOM 331 OW SOL 111 1.030 10.340 15.470 1.00 0.00
ATOM 332 HW1 SOL 111 1.200 10.030 14.530 1.00 0.00
ATOM 333 HW2 SOL 111 0.600 9.610 16.000 1.00 0.00
ATOM 334 OW SOL 112 16.810 14.980 11.110 1.00 0.00
ATOM 335 HW1 SOL 112 15.870 15.220 10.860 1.00 0.00
ATOM 336 HW2 SOL 112 17.280 14.630 10.310 1.00 0.00
ATOM 337 OW SOL 113 18.090 3.030 17.920 1.00 0.00
ATOM 338 HW1 SOL 113 17.960 4.020 18.030 1.00 0.00
ATOM 339 HW2 SOL 113 17.590 2.550 18.630 1.00 0.00
ATOM 340 OW SOL 114 11.740 1.260 6.190 1.00 0.00
ATOM 341 HW1 SOL 114 11.680 2.130 5.700 1.00 0.00
ATOM 342 HW2 SOL 114 11.730 0.510 5.530 1.00 0.00
ATOM 343 OW SOL 115 12.190 18.530 4.150 1.00 0.00
ATOM 344 HW1 SOL 115 12.210 19.400 3.650 1.00 0.00
ATOM 345 HW2 SOL 115 12.220 17.770 3.510 1.00 0.00
ATOM 346 OW SOL 116 0.600 14.380 9.350 1.00 0.00
ATOM 347 HW1 SOL 116 1.390 13.770 9.370 1.00 0.00
ATOM 348 HW2 SOL 116 0.240 14.430 8.420 1.00 0.00
ATOM 349 OW SOL 117 6.540 12.430 7.930 1.00 0.00
ATOM 350 HW1 SOL 117 5.680 12.420 7.410 1.00 0.00
ATOM 351 HW2 SOL 117 6.680 11.540 8.360 1.00 0.00
ATOM 352 OW SOL 118 3.020 4.280 15.910 1.00 0.00
ATOM 353 HW1 SOL 118 3.050 3.290 16.070 1.00 0.00
ATOM 354 HW2 SOL 118 2.580 4.730 16.680 1.00 0.00
ATOM 355 OW SOL 119 18.330 5.780 2.370 1.00 0.00
ATOM 356 HW1 SOL 119 17.440 5.520 2.730 1.00 0.00
ATOM 357 HW2 SOL 119 18.920 4.970 2.310 1.00 0.00
ATOM 358 OW SOL 120 10.530 9.330 11.750 1.00 0.00
ATOM 359 HW1 SOL 120 10.990 10.110 11.330 1.00 0.00
ATOM 360 HW2 SOL 120 10.770 9.280 12.710 1.00 0.00
ATOM 361 OW SOL 121 18.420 11.850 10.100 1.00 0.00
ATOM 362 HW1 SOL 121 17.470 11.990 10.390 1.00 0.00
ATOM 363 HW2 SOL 121 18.840 12.730 9.900 1.00 0.00
ATOM 364 OW SOL 122 0.090 11.250 3.750 1.00 0.00
ATOM 365 HW1 SOL 122 -0.390 10.390 3.930 1.00 0.00
ATOM 366 HW2 SOL 122 -0.310 11.700 2.950 1.00 0.00
ATOM 367 OW SOL 123 0.330 1.520 5.440 1.00 0.00
ATOM 368 HW1 SOL 123 0.770 0.700 5.080 1.00 0.00
ATOM 369 HW2 SOL 123 0.510 1.580 6.430 1.00 0.00
ATOM 370 OW SOL 124 12.080 14.370 4.720 1.00 0.00
ATOM 371 HW1 SOL 124 11.660 13.470 4.750 1.00 0.00
ATOM 372 HW2 SOL 124 11.410 15.060 5.010 1.00 0.00
ATOM 373 OW SOL 125 0.450 8.500 17.280 1.00 0.00
ATOM 374 HW1 SOL 125 -0.220 7.850 16.920 1.00 0.00
ATOM 375 HW2 SOL 125 0.940 8.080 18.040 1.00 0.00
ATOM 376 OW SOL 126 18.090 5.800 13.420 1.00 0.00
ATOM 377 HW1 SOL 126 18.010 6.350 14.250 1.00 0.00
ATOM 378 HW2 SOL 126 18.990 5.350 13.410 1.00 0.00
ATOM 379 OW SOL 127 7.230 6.000 0.190 1.00 0.00
ATOM 380 HW1 SOL 127 6.400 5.880 0.730 1.00 0.00
ATOM 381 HW2 SOL 127 7.180 5.450 -0.640 1.00 0.00
ATOM 382 OW SOL 128 18.860 12.130 13.030 1.00 0.00
ATOM 383 HW1 SOL 128 19.370 11.710 12.280 1.00 0.00
ATOM 384 HW2 SOL 128 19.500 12.580 13.660 1.00 0.00
ATOM 385 OW SOL 129 17.940 3.540 10.670 1.00 0.00
ATOM 386 HW1 SOL 129 17.440 3.060 11.390 1.00 0.00
ATOM 387 HW2 SOL 129 18.910 3.280 10.710 1.00 0.00
ATOM 388 OW SOL 130 3.730 12.140 0.260 1.00 0.00
ATOM 389 HW1 SOL 130 3.890 11.250 -0.160 1.00 0.00
ATOM 390 HW2 SOL 130 3.910 12.080 1.240 1.00 0.00
ATOM 391 OW SOL 131 17.390 2.530 8.180 1.00 0.00
ATOM 392 HW1 SOL 131 17.600 2.890 9.090 1.00 0.00
ATOM 393 HW2 SOL 131 18.210 2.110 7.790 1.00 0.00
ATOM 394 OW SOL 132 2.950 12.670 9.730 1.00 0.00
ATOM 395 HW1 SOL 132 3.470 13.320 10.270 1.00 0.00
ATOM 396 HW2 SOL 132 3.500 12.350 8.960 1.00 0.00
ATOM 397 OW SOL 133 11.970 11.510 4.330 1.00 0.00
ATOM 398 HW1 SOL 133 11.630 11.730 3.420 1.00 0.00
ATOM 399 HW2 SOL 133 11.280 10.980 4.820 1.00 0.00
ATOM 400 OW SOL 134 12.800 16.940 17.060 1.00 0.00
ATOM 401 HW1 SOL 134 13.130 16.740 17.980 1.00 0.00
ATOM 402 HW2 SOL 134 13.490 16.680 16.390 1.00 0.00
ATOM 403 OW SOL 135 9.400 15.660 4.740 1.00 0.00
ATOM 404 HW1 SOL 135 8.990 15.070 5.440 1.00 0.00
ATOM 405 HW2 SOL 135 9.200 16.610 4.950 1.00 0.00
ATOM 406 OW SOL 136 14.940 7.190 15.340 1.00 0.00
ATOM 407 HW1 SOL 136 14.830 6.230 15.070 1.00 0.00
ATOM 408 HW2 SOL 136 14.570 7.780 14.620 1.00 0.00
ATOM 409 OW SOL 137 16.650 12.920 5.760 1.00 0.00
ATOM 410 HW1 SOL 137 15.850 13.510 5.620 1.00 0.00
ATOM 411 HW2 SOL 137 17.230 12.950 4.950 1.00 0.00
ATOM 412 OW SOL 138 2.820 6.180 12.480 1.00 0.00
ATOM 413 HW1 SOL 138 2.110 5.710 12.990 1.00 0.00
ATOM 414 HW2 SOL 138 3.640 6.270 13.060 1.00 0.00
ATOM 415 OW SOL 139 1.230 1.380 18.460 1.00 0.00
ATOM 416 HW1 SOL 139 0.810 1.000 19.280 1.00 0.00
ATOM 417 HW2 SOL 139 0.600 2.030 18.030 1.00 0.00
ATOM 418 OW SOL 140 6.250 4.620 16.930 1.00 0.00
ATOM 419 HW1 SOL 140 6.280 3.680 17.260 1.00 0.00
ATOM 420 HW2 SOL 140 5.340 5.000 17.100 1.00 0.00
ATOM 421 OW SOL 141 11.600 15.400 8.260 1.00 0.00
ATOM 422 HW1 SOL 141 10.720 15.840 8.400 1.00 0.00
ATOM 423 HW2 SOL 141 12.160 15.970 7.660 1.00 0.00
ATOM 424 OW SOL 142 13.020 1.810 8.690 1.00 0.00
ATOM 425 HW1 SOL 142 12.470 1.440 7.930 1.00 0.00
ATOM 426 HW2 SOL 142 13.550 2.590 8.370 1.00 0.00
ATOM 427 OW SOL 143 5.730 14.630 4.290 1.00 0.00
ATOM 428 HW1 SOL 143 5.960 14.750 3.330 1.00 0.00
ATOM 429 HW2 SOL 143 6.530 14.810 4.850 1.00 0.00
ATOM 430 OW SOL 144 17.660 5.510 18.710 1.00 0.00
ATOM 431 HW1 SOL 144 16.720 5.820 18.550 1.00 0.00
ATOM 432 HW2 SOL 144 17.860 5.560 19.690 1.00 0.00
ATOM 433 OW SOL 145 5.930 5.730 8.500 1.00 0.00
ATOM 434 HW1 SOL 145 6.490 5.730 7.670 1.00 0.00
ATOM 435 HW2 SOL 145 6.470 6.040 9.270 1.00 0.00
ATOM 436 OW SOL 146 2.920 18.140 15.270 1.00 0.00
ATOM 437 HW1 SOL 146 2.100 17.570 15.360 1.00 0.00
ATOM 438 HW2 SOL 146 3.660 17.740 15.800 1.00 0.00
ATOM 439 OW SOL 147 7.850 14.520 6.900 1.00 0.00
ATOM 440 HW1 SOL 147 7.540 13.650 7.260 1.00 0.00
ATOM 441 HW2 SOL 147 8.130 15.120 7.650 1.00 0.00
ATOM 442 OW SOL 148 8.390 3.320 10.630 1.00 0.00
ATOM 443 HW1 SOL 148 7.410 3.170 10.500 1.00 0.00
ATOM 444 HW2 SOL 148 8.660 3.020 11.540 1.00 0.00
ATOM 445 OW SOL 149 0.580 5.890 5.250 1.00 0.00
ATOM 446 HW1 SOL 149 0.060 5.110 5.600 1.00 0.00
ATOM 447 HW2 SOL 149 0.400 6.000 4.270 1.00 0.00
ATOM 448 OW SOL 150 4.650 14.400 11.350 1.00 0.00
ATOM 449 HW1 SOL 150 4.050 14.980 11.890 1.00 0.00
ATOM 450 HW2 SOL 150 5.480 14.190 11.880 1.00 0.00
ATOM 451 OW SOL 151 7.280 8.460 4.990 1.00 0.00
ATOM 452 HW1 SOL 151 8.050 9.090 5.060 1.00 0.00
ATOM 453 HW2 SOL 151 6.500 8.840 5.490 1.00 0.00
ATOM 454 OW SOL 152 15.540 13.040 0.580 1.00 0.00
ATOM 455 HW1 SOL 152 16.470 12.760 0.800 1.00 0.00
ATOM 456 HW2 SOL 152 14.910 12.690 1.270 1.00 0.00
ATOM 457 OW SOL 153 10.380 13.420 15.400 1.00 0.00
ATOM 458 HW1 SOL 153 10.950 13.210 14.610 1.00 0.00
ATOM 459 HW2 SOL 153 10.550 12.750 16.120 1.00 0.00
ATOM 460 OW SOL 154 1.410 11.440 6.290 1.00 0.00
ATOM 461 HW1 SOL 154 0.910 10.680 6.700 1.00 0.00
ATOM 462 HW2 SOL 154 0.970 11.690 5.430 1.00 0.00
ATOM 463 OW SOL 155 4.870 9.680 5.880 1.00 0.00
ATOM 464 HW1 SOL 155 4.840 10.670 6.030 1.00 0.00
ATOM 465 HW2 SOL 155 4.370 9.220 6.610 1.00 0.00
ATOM 466 OW SOL 156 11.990 12.730 12.670 1.00 0.00
ATOM 467 HW1 SOL 156 12.200 12.160 11.880 1.00 0.00
ATOM 468 HW2 SOL 156 12.820 12.900 13.200 1.00 0.00
ATOM 469 OW SOL 157 15.740 11.790 11.330 1.00 0.00
ATOM 470 HW1 SOL 157 15.190 10.980 11.510 1.00 0.00
ATOM 471 HW2 SOL 157 15.590 12.470 12.040 1.00 0.00
ATOM 472 OW SOL 158 11.800 3.050 0.380 1.00 0.00
ATOM 473 HW1 SOL 158 11.290 2.190 0.260 1.00 0.00
ATOM 474 HW2 SOL 158 11.150 3.800 0.510 1.00 0.00
ATOM 475 OW SOL 159 18.220 15.420 13.450 1.00 0.00
ATOM 476 HW1 SOL 159 17.620 15.260 12.660 1.00 0.00
ATOM 477 HW2 SOL 159 19.020 14.830 13.370 1.00 0.00
ATOM 478 OW SOL 160 6.210 8.170 13.090 1.00 0.00
ATOM 479 HW1 SOL 160 5.320 8.610 12.970 1.00 0.00
ATOM 480 HW2 SOL 160 6.440 7.640 12.280 1.00 0.00
ATOM 481 OW SOL 161 15.270 18.010 0.920 1.00 0.00
ATOM 482 HW1 SOL 161 15.630 18.000 -0.010 1.00 0.00
ATOM 483 HW2 SOL 161 15.170 18.960 1.220 1.00 0.00
ATOM 484 OW SOL 162 7.960 16.380 17.830 1.00 0.00
ATOM 485 HW1 SOL 162 8.870 15.950 17.800 1.00 0.00
ATOM 486 HW2 SOL 162 7.440 16.100 17.030 1.00 0.00
ATOM 487 OW SOL 163 13.110 17.170 6.560 1.00 0.00
ATOM 488 HW1 SOL 163 13.680 17.740 7.150 1.00 0.00
ATOM 489 HW2 SOL 163 12.550 17.750 5.960 1.00 0.00
ATOM 490 OW SOL 164 5.830 16.770 15.450 1.00 0.00
ATOM 491 HW1 SOL 164 5.570 16.500 16.380 1.00 0.00
ATOM 492 HW2 SOL 164 6.010 17.760 15.440 1.00 0.00
ATOM 493 OW SOL 165 17.510 17.340 6.770 1.00 0.00
ATOM 494 HW1 SOL 165 17.530 16.340 6.800 1.00 0.00
ATOM 495 HW2 SOL 165 18.420 17.690 6.960 1.00 0.00
ATOM 496 OW SOL 166 18.700 17.320 0.080 1.00 0.00
ATOM 497 HW1 SOL 166 19.210 16.520 -0.220 1.00 0.00
ATOM 498 HW2 SOL 166 17.970 17.520 -0.570 1.00 0.00
ATOM 499 OW SOL 167 6.400 9.870 9.040 1.00 0.00
ATOM 500 HW1 SOL 167 5.490 9.460 8.920 1.00 0.00
ATOM 501 HW2 SOL 167 6.660 9.820 10.000 1.00 0.00
ATOM 502 OW SOL 168 16.030 2.680 12.210 1.00 0.00
ATOM 503 HW1 SOL 168 15.690 2.170 11.420 1.00 0.00
ATOM 504 HW2 SOL 168 16.010 2.100 13.020 1.00 0.00
ATOM 505 OW SOL 169 9.060 16.330 14.580 1.00 0.00
ATOM 506 HW1 SOL 169 8.750 16.140 13.650 1.00 0.00
ATOM 507 HW2 SOL 169 9.270 15.470 15.040 1.00 0.00
ATOM 508 OW SOL 170 11.890 12.500 7.930 1.00 0.00
ATOM 509 HW1 SOL 170 11.030 12.290 8.410 1.00 0.00
ATOM 510 HW2 SOL 170 11.930 13.480 7.750 1.00 0.00
ATOM 511 OW SOL 171 12.380 9.680 0.290 1.00 0.00
ATOM 512 HW1 SOL 171 11.780 9.730 1.090 1.00 0.00
ATOM 513 HW2 SOL 171 12.470 8.730 0.000 1.00 0.00
ATOM 514 OW SOL 172 6.860 15.280 1.710 1.00 0.00
ATOM 515 HW1 SOL 172 6.690 14.390 1.280 1.00 0.00
ATOM 516 HW2 SOL 172 7.210 15.920 1.020 1.00 0.00
ATOM 517 OW SOL 173 16.560 14.050 15.320 1.00 0.00
ATOM 518 HW1 SOL 173 17.080 14.430 14.560 1.00 0.00
ATOM 519 HW2 SOL 173 17.190 13.740 16.040 1.00 0.00
ATOM 520 OW SOL 174 4.230 14.580 14.990 1.00 0.00
ATOM 521 HW1 SOL 174 4.360 14.240 15.920 1.00 0.00
ATOM 522 HW2 SOL 174 4.920 15.280 14.800 1.00 0.00
ATOM 523 OW SOL 175 3.530 10.220 17.100 1.00 0.00
ATOM 524 HW1 SOL 175 3.390 9.320 17.530 1.00 0.00
ATOM 525 HW2 SOL 175 2.760 10.410 16.480 1.00 0.00
ATOM 526 OW SOL 176 9.520 13.550 11.460 1.00 0.00
ATOM 527 HW1 SOL 176 9.550 12.950 10.660 1.00 0.00
ATOM 528 HW2 SOL 176 10.250 13.300 12.100 1.00 0.00
ATOM 529 OW SOL 177 9.670 7.360 4.000 1.00 0.00
ATOM 530 HW1 SOL 177 8.730 7.400 4.340 1.00 0.00
ATOM 531 HW2 SOL 177 9.980 6.400 3.980 1.00 0.00
ATOM 532 OW SOL 178 13.390 10.360 6.410 1.00 0.00
ATOM 533 HW1 SOL 178 13.200 10.410 5.420 1.00 0.00
ATOM 534 HW2 SOL 178 12.840 11.050 6.880 1.00 0.00
ATOM 535 OW SOL 179 12.200 0.370 16.230 1.00 0.00
ATOM 536 HW1 SOL 179 11.390 0.680 16.730 1.00 0.00
ATOM 537 HW2 SOL 179 12.470 -0.530 16.560 1.00 0.00
ATOM 538 OW SOL 180 17.720 9.140 11.980 1.00 0.00
ATOM 539 HW1 SOL 180 17.330 9.070 11.060 1.00 0.00
ATOM 540 HW2 SOL 180 18.210 10.010 12.070 1.00 0.00
ATOM 541 OW SOL 181 3.570 9.170 12.520 1.00 0.00
ATOM 542 HW1 SOL 181 3.190 10.030 12.190 1.00 0.00
ATOM 543 HW2 SOL 181 2.840 8.500 12.640 1.00 0.00
ATOM 544 OW SOL 182 10.950 0.320 1.060 1.00 0.00
ATOM 545 HW1 SOL 182 10.060 0.050 0.710 1.00 0.00
ATOM 546 HW2 SOL 182 11.490 -0.500 1.270 1.00 0.00
ATOM 547 OW SOL 183 16.380 2.410 1.050 1.00 0.00
ATOM 548 HW1 SOL 183 15.560 2.940 0.850 1.00 0.00
ATOM 549 HW2 SOL 183 16.540 2.390 2.030 1.00 0.00
ATOM 550 OW SOL 184 14.240 4.090 0.740 1.00 0.00
ATOM 551 HW1 SOL 184 13.340 3.670 0.610 1.00 0.00
ATOM 552 HW2 SOL 184 14.320 4.890 0.130 1.00 0.00
ATOM 553 OW SOL 185 11.410 3.740 5.070 1.00 0.00
ATOM 554 HW1 SOL 185 11.110 4.540 5.600 1.00 0.00
ATOM 555 HW2 SOL 185 12.350 3.870 4.770 1.00 0.00
ATOM 556 OW SOL 186 14.140 15.600 0.250 1.00 0.00
ATOM 557 HW1 SOL 186 14.650 14.730 0.220 1.00 0.00
ATOM 558 HW2 SOL 186 14.750 16.330 0.550 1.00 0.00
ATOM 559 OW SOL 187 1.620 14.090 14.250 1.00 0.00
ATOM 560 HW1 SOL 187 2.590 14.230 14.480 1.00 0.00
ATOM 561 HW2 SOL 187 1.130 13.790 15.060 1.00 0.00
ATOM 562 OW SOL 188 0.510 7.640 0.940 1.00 0.00
ATOM 563 HW1 SOL 188 -0.010 8.370 1.390 1.00 0.00
ATOM 564 HW2 SOL 188 0.260 6.760 1.350 1.00 0.00
ATOM 565 OW SOL 189 7.800 3.010 1.000 1.00 0.00
ATOM 566 HW1 SOL 189 7.350 3.350 1.820 1.00 0.00
ATOM 567 HW2 SOL 189 7.130 2.930 0.260 1.00 0.00
ATOM 568 OW SOL 190 3.860 16.430 18.040 1.00 0.00
ATOM 569 HW1 SOL 190 4.240 15.500 17.980 1.00 0.00
ATOM 570 HW2 SOL 190 4.330 16.930 18.760 1.00 0.00
ATOM 571 OW SOL 191 7.970 5.160 6.310 1.00 0.00
ATOM 572 HW1 SOL 191 7.610 5.180 5.380 1.00 0.00
ATOM 573 HW2 SOL 191 8.950 5.390 6.300 1.00 0.00
ATOM 574 OW SOL 192 5.180 8.050 3.180 1.00 0.00
ATOM 575 HW1 SOL 192 5.960 8.240 3.770 1.00 0.00
ATOM 576 HW2 SOL 192 4.450 8.710 3.360 1.00 0.00
ATOM 577 OW SOL 193 5.320 4.040 11.630 1.00 0.00
ATOM 578 HW1 SOL 193 4.760 4.430 10.900 1.00 0.00
ATOM 579 HW2 SOL 193 5.190 4.560 12.470 1.00 0.00
ATOM 580 OW SOL 194 9.180 3.220 8.030 1.00 0.00
ATOM 581 HW1 SOL 194 8.530 3.670 7.420 1.00 0.00
ATOM 582 HW2 SOL 194 8.850 3.280 8.970 1.00 0.00
ATOM 583 OW SOL 195 6.250 16.200 9.630 1.00 0.00
ATOM 584 HW1 SOL 195 6.060 17.150 9.900 1.00 0.00
ATOM 585 HW2 SOL 195 5.660 15.580 10.150 1.00 0.00
ATOM 586 OW SOL 196 14.720 3.750 7.690 1.00 0.00
ATOM 587 HW1 SOL 196 15.690 3.660 7.900 1.00 0.00
ATOM 588 HW2 SOL 196 14.590 4.500 7.050 1.00 0.00
ATOM 589 OW SOL 197 8.040 18.930 0.160 1.00 0.00
ATOM 590 HW1 SOL 197 7.940 18.030 -0.280 1.00 0.00
ATOM 591 HW2 SOL 197 7.160 19.410 0.120 1.00 0.00
ATOM 592 OW SOL 198 7.630 6.170 10.510 1.00 0.00
ATOM 593 HW1 SOL 198 8.420 6.770 10.370 1.00 0.00
ATOM 594 HW2 SOL 198 7.940 5.260 10.760 1.00 0.00
ATOM 595 OW SOL 199 16.080 0.490 13.880 1.00 0.00
ATOM 596 HW1 SOL 199 15.880 0.910 14.770 1.00 0.00
ATOM 597 HW2 SOL 199 15.350 -0.140 13.630 1.00 0.00
ATOM 598 OW SOL 200 16.050 10.440 7.050 1.00 0.00
ATOM 599 HW1 SOL 200 15.090 10.250 6.840 1.00 0.00
ATOM 600 HW2 SOL 200 16.300 11.330 6.680 1.00 0.00
ATOM 601 OW SOL 201 5.100 4.680 4.240 1.00 0.00
ATOM 602 HW1 SOL 201 4.570 5.360 4.760 1.00 0.00
ATOM 603 HW2 SOL 201 5.260 5.020 3.320 1.00 0.00
ATOM 604 OW SOL 202 16.610 5.860 7.050 1.00 0.00
ATOM 605 HW1 SOL 202 17.090 5.260 6.410 1.00 0.00
ATOM 606 HW2 SOL 202 17.120 5.900 7.910 1.00 0.00
ATOM 607 OW SOL 203 3.000 8.680 0.620 1.00 0.00
ATOM 608 HW1 SOL 203 3.400 9.030 1.470 1.00 0.00
ATOM 609 HW2 SOL 203 2.160 8.180 0.830 1.00 0.00
ATOM 610 OW SOL 204 16.610 10.290 14.430 1.00 0.00
ATOM 611 HW1 SOL 204 17.340 10.970 14.460 1.00 0.00
ATOM 612 HW2 SOL 204 16.800 9.620 13.700 1.00 0.00
ATOM 613 OW SOL 205 9.800 1.580 17.190 1.00 0.00
ATOM 614 HW1 SOL 205 9.470 2.390 16.700 1.00 0.00
ATOM 615 HW2 SOL 205 9.120 1.310 17.880 1.00 0.00
ATOM 616 OW SOL 206 18.380 0.930 15.570 1.00 0.00
ATOM 617 HW1 SOL 206 17.890 1.800 15.550 1.00 0.00
ATOM 618 HW2 SOL 206 18.970 0.900 16.380 1.00 0.00
ATOM 619 OW SOL 207 11.390 5.050 9.560 1.00 0.00
ATOM 620 HW1 SOL 207 11.260 4.060 9.490 1.00 0.00
ATOM 621 HW2 SOL 207 12.210 5.230 10.110 1.00 0.00
ATOM 622 OW SOL 208 12.910 7.710 13.290 1.00 0.00
ATOM 623 HW1 SOL 208 12.800 6.820 12.830 1.00 0.00
ATOM 624 HW2 SOL 208 12.040 7.980 13.700 1.00 0.00
ATOM 625 OW SOL 209 10.910 1.030 11.220 1.00 0.00
ATOM 626 HW1 SOL 209 11.680 1.600 11.520 1.00 0.00
ATOM 627 HW2 SOL 209 10.880 1.010 10.220 1.00 0.00
ATOM 628 OW SOL 210 14.420 10.650 17.890 1.00 0.00
ATOM 629 HW1 SOL 210 13.820 10.260 18.590 1.00 0.00
ATOM 630 HW2 SOL 210 14.530 11.630 18.060 1.00 0.00
ATOM 631 OW SOL 211 8.290 17.880 5.620 1.00 0.00
ATOM 632 HW1 SOL 211 8.610 18.830 5.690 1.00 0.00
ATOM 633 HW2 SOL 211 7.940 17.580 6.500 1.00 0.00
ATOM 634 OW SOL 212 1.340 15.380 5.440 1.00 0.00
ATOM 635 HW1 SOL 212 2.310 15.190 5.590 1.00 0.00
ATOM 636 HW2 SOL 212 1.220 15.820 4.550 1.00 0.00
ATOM 637 OW SOL 213 1.240 1.480 13.290 1.00 0.00
ATOM 638 HW1 SOL 213 2.120 1.370 13.760 1.00 0.00
ATOM 639 HW2 SOL 213 0.500 1.320 13.940 1.00 0.00
ATOM 640 OW SOL 214 12.890 16.650 2.540 1.00 0.00
ATOM 641 HW1 SOL 214 13.280 16.550 1.620 1.00 0.00
ATOM 642 HW2 SOL 214 13.030 15.810 3.060 1.00 0.00
ATOM 643 OW SOL 215 12.840 2.690 15.130 1.00 0.00
ATOM 644 HW1 SOL 215 12.270 3.350 15.620 1.00 0.00
ATOM 645 HW2 SOL 215 12.520 1.760 15.320 1.00 0.00
ATOM 646 OW SOL 216 1.780 18.470 4.460 1.00 0.00
ATOM 647 HW1 SOL 216 1.560 18.090 3.560 1.00 0.00
ATOM 648 HW2 SOL 216 2.760 18.680 4.500 1.00 0.00
ATOM 649 OW SOL 217 18.060 18.720 12.240 1.00 0.00
ATOM 650 HW1 SOL 217 17.550 18.920 13.080 1.00 0.00
ATOM 651 HW2 SOL 217 18.590 19.530 11.980 1.00 0.00
ATOM 652 OW SOL 218 10.390 9.700 2.370 1.00 0.00
ATOM 653 HW1 SOL 218 10.400 8.980 3.070 1.00 0.00
ATOM 654 HW2 SOL 218 9.720 10.400 2.630 1.00 0.00
ATOM 655 OW SOL 219 5.600 0.860 8.640 1.00 0.00
ATOM 656 HW1 SOL 219 5.590 0.430 9.540 1.00 0.00
ATOM 657 HW2 SOL 219 4.900 1.580 8.600 1.00 0.00
ATOM 658 OW SOL 220 7.910 10.060 12.060 1.00 0.00
ATOM 659 HW1 SOL 220 8.840 9.730 11.900 1.00 0.00
ATOM 660 HW2 SOL 220 7.440 9.450 12.690 1.00 0.00
ATOM 661 OW SOL 221 9.040 11.720 3.400 1.00 0.00
ATOM 662 HW1 SOL 221 9.210 11.440 4.350 1.00 0.00
ATOM 663 HW2 SOL 221 9.480 12.600 3.240 1.00 0.00
TER
ENDMDL
test/test_frame.py
+ 45
− 36
View file @ fc57e818
...@@ -6,7 +6,7 @@ import logging ...@@ -6,7 +6,7 @@ import logging
import numpy as np import numpy as np
from pycgtool.frame import Atom, Residue, Frame from pycgtool.frame import Atom, Residue, Frame
from pycgtool.frame import FrameReaderSimpleTraj, FrameReaderMDAnalysis, FrameReader from pycgtool.frame import FrameReaderSimpleTraj, FrameReaderMDAnalysis, FrameReaderMDTraj, FrameReader
try: try:
import mdtraj import mdtraj
...@@ -54,6 +54,31 @@ class ResidueTest(unittest.TestCase): ...@@ -54,6 +54,31 @@ class ResidueTest(unittest.TestCase):
class FrameTest(unittest.TestCase): class FrameTest(unittest.TestCase):
def helper_read_xtc(self, frame, first_only=False, skip_names=False):
self.assertEqual(663, frame.natoms)
self.assertEqual(221, len(frame.residues))
self.assertEqual(3, len(frame.residues[0].atoms))
if not skip_names: # MDTraj renames water
self.assertEqual("SOL", frame.residues[0].name)
self.assertEqual("OW", frame.residues[0].atoms[0].name)
atom0_coords = np.array([
[0.696, 1.330, 1.211],
[1.176, 1.152, 1.586],
[1.122, 1.130, 1.534]
])
box_vectors = np.array([
[1.89868, 1.89868, 1.89868],
[1.9052, 1.9052, 1.9052],
[1.90325272, 1.90325272, 1.90325272]
])
for i in range(1 if first_only else len(atom0_coords)):
np.testing.assert_allclose(atom0_coords[i], frame.residues[0].atoms[0].coords)
np.testing.assert_allclose(box_vectors[i], frame.box, rtol=1e-4) # PDB files are f9.3
frame.next_frame()
def test_frame_create(self): def test_frame_create(self):
Frame() Frame()
...@@ -64,35 +89,39 @@ class FrameTest(unittest.TestCase): ...@@ -64,35 +89,39 @@ class FrameTest(unittest.TestCase):
self.assertEqual(residue, frame.residues[0]) self.assertEqual(residue, frame.residues[0])
self.assertTrue(residue is frame.residues[0]) self.assertTrue(residue is frame.residues[0])
def helper_read_gro(self, frame):
self.assertEqual(221, len(frame.residues))
self.assertEqual("SOL", frame.residues[0].name)
self.assertEqual(3, len(frame.residues[0].atoms))
self.assertEqual("OW", frame.residues[0].atoms[0].name)
np.testing.assert_allclose(np.array([0.696, 1.33, 1.211]),
frame.residues[0].atoms[0].coords)
def test_frame_simpletraj_read_gro(self): def test_frame_simpletraj_read_gro(self):
frame = Frame("test/data/water.gro", xtc_reader="simpletraj") frame = Frame("test/data/water.gro", xtc_reader="simpletraj")
self.helper_read_gro(frame) self.helper_read_xtc(frame, first_only=True)
# MDTRAJ changes water name to HOH
@unittest.expectedFailure
@unittest.skipIf(not mdtraj_present, "MDTRAJ or Scipy not present") @unittest.skipIf(not mdtraj_present, "MDTRAJ or Scipy not present")
def test_frame_mdtraj_read_gro(self): def test_frame_mdtraj_read_gro(self):
logging.disable(logging.WARNING) logging.disable(logging.WARNING)
frame = Frame("test/data/water.gro", xtc_reader="mdtraj") frame = Frame("test/data/water.gro", xtc_reader="mdtraj")
logging.disable(logging.NOTSET) logging.disable(logging.NOTSET)
self.helper_read_gro(frame) self.helper_read_xtc(frame, first_only=True, skip_names=True)
@unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present")
def test_frame_mdanalysis_read_gro(self): def test_frame_mdanalysis_read_gro(self):
reader = FrameReaderMDAnalysis("test/data/water.gro") reader = FrameReaderMDAnalysis("test/data/water.gro")
frame = Frame.instance_from_reader(reader) frame = Frame.instance_from_reader(reader)
self.helper_read_gro(frame) self.helper_read_xtc(frame, first_only=True)
@unittest.skipIf(not mdtraj_present, "MDTRAJ or Scipy not present")
def test_frame_mdtraj_read_pdb(self):
reader = FrameReaderMDTraj("test/data/water.pdb")
frame = Frame.instance_from_reader(reader)
self.helper_read_xtc(frame, first_only=True, skip_names=True)
@unittest.skipIf(not mdanalysis_present, "MDAnalysis not present")
def test_frame_mdanalysis_read_pdb(self):
reader = FrameReaderMDAnalysis("test/data/water.pdb")
frame = Frame.instance_from_reader(reader)
self.helper_read_xtc(frame, first_only=True)
def test_frame_output_gro(self): def test_frame_output_gro(self):
frame = Frame("test/data/water.gro") frame = Frame("test/data/water.gro")
...@@ -113,26 +142,6 @@ class FrameTest(unittest.TestCase): ...@@ -113,26 +142,6 @@ class FrameTest(unittest.TestCase):
logging.disable(logging.NOTSET) logging.disable(logging.NOTSET)
self.assertEqual(11, frame.numframes) self.assertEqual(11, frame.numframes)
def helper_read_xtc(self, frame):
self.assertEqual(663, frame.natoms)
# These are the coordinates from the gro file
np.testing.assert_allclose(np.array([0.696, 1.33, 1.211]),
frame.residues[0].atoms[0].coords)
np.testing.assert_allclose(np.array([1.89868, 1.89868, 1.89868]),
frame.box)
frame.next_frame()
# These coordinates are from the xtc file
np.testing.assert_allclose(np.array([1.176, 1.152, 1.586]),
frame.residues[0].atoms[0].coords)
np.testing.assert_allclose(np.array([1.9052, 1.9052, 1.9052]),
frame.box)
frame.next_frame()
np.testing.assert_allclose(np.array([1.122, 1.130, 1.534]),
frame.residues[0].atoms[0].coords)
np.testing.assert_allclose(np.array([1.90325272, 1.90325272, 1.90325272]),
frame.box)
def test_frame_simpletraj_read_xtc(self): def test_frame_simpletraj_read_xtc(self):
frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc", frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc",
xtc_reader="simpletraj") xtc_reader="simpletraj")
...@@ -145,7 +154,7 @@ class FrameTest(unittest.TestCase): ...@@ -145,7 +154,7 @@ class FrameTest(unittest.TestCase):
xtc_reader="mdtraj") xtc_reader="mdtraj")
logging.disable(logging.NOTSET) logging.disable(logging.NOTSET)
self.helper_read_xtc(frame) self.helper_read_xtc(frame, skip_names=True)
@unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present")
def test_frame_mdanalysis_read_xtc(self): def test_frame_mdanalysis_read_xtc(self):
...@@ -173,7 +182,7 @@ class FrameTest(unittest.TestCase): ...@@ -173,7 +182,7 @@ class FrameTest(unittest.TestCase):
reader = FrameReaderSimpleTraj("test/data/water.gro") reader = FrameReaderSimpleTraj("test/data/water.gro")
frame = Frame.instance_from_reader(reader) frame = Frame.instance_from_reader(reader)
self.helper_read_gro(frame) self.helper_read_xtc(frame, first_only=True)
def test_frame_instance_from_reader_dummy(self): def test_frame_instance_from_reader_dummy(self):
class DummyReader(FrameReader): class DummyReader(FrameReader):
......
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