Author: bugman
Date: Thu Nov 27 09:57:19 2008
New Revision: 8027
URL: http://svn.gna.org/viewcvs/relax?rev=8027&view=rev
Log:
Added a lactose PDB file and 2 system tests reading this file.
Added:
1.3/test_suite/shared_data/structures/lactose_MCMM4_S1_1.pdb
Modified:
1.3/test_suite/system_tests/structure.py
Added: 1.3/test_suite/shared_data/structures/lactose_MCMM4_S1_1.pdb
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/structures/lactose_MCMM4_S1_1.pdb?rev=8027&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/structures/lactose_MCMM4_S1_1.pdb (added)
+++ 1.3/test_suite/shared_data/structures/lactose_MCMM4_S1_1.pdb Thu Nov 27
09:57:19 2008
@@ -1,0 +1,235 @@
+REMARK 888
+REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
+MODEL 1
+HETATM 1 C1 UNK 900 6.250 0.948 1.968 1.00 0.00
C
+HETATM 2 C2 UNK 900 6.250 2.488 2.102 1.00 0.00
C
+HETATM 3 C3 UNK 900 7.246 2.899 3.192 1.00 0.00
C
+HETATM 4 C4 UNK 900 6.904 2.173 4.500 1.00 0.00
C
+HETATM 5 C5 UNK 900 6.864 0.637 4.277 1.00 0.00
C
+HETATM 6 C6 UNK 900 6.350 -0.168 5.484 1.00 0.00
C
+HETATM 7 O1 UNK 900 5.393 0.499 0.942 1.00 0.00
O
+HETATM 8 O2 UNK 900 6.602 3.095 0.865 1.00 0.00
O
+HETATM 9 O3 UNK 900 7.162 4.301 3.407 1.00 0.00
O
+HETATM 10 O4 UNK 900 5.656 2.669 4.987 1.00 0.00
O
+HETATM 11 O5 UNK 900 5.959 0.347 3.204 1.00 0.00
O
+HETATM 12 O6 UNK 900 4.974 0.108 5.746 1.00 0.00
O
+HETATM 13 C7 UNK 900 1.437 0.000 0.000 1.00 0.00
C
+HETATM 14 C8 UNK 900 1.925 1.458 0.000 1.00 0.00
C
+HETATM 15 C9 UNK 900 3.455 1.438 -0.060 1.00 0.00
C
+HETATM 16 C10 UNK 900 3.989 0.693 1.171 1.00 0.00
C
+HETATM 17 C11 UNK 900 3.312 -0.702 1.265 1.00 0.00
C
+HETATM 18 C12 UNK 900 3.610 -1.504 2.545 1.00 0.00
C
+HETATM 19 N1 UNK 900 0.000 0.000 0.000 1.00 0.00
N
+HETATM 20 O7 UNK 900 1.479 2.185 -1.120 1.00 0.00
O
+HETATM 21 O8 UNK 900 3.889 2.789 -0.061 1.00 0.00
O
+HETATM 22 O9 UNK 900 1.889 -0.594 1.182 1.00 0.00
O
+HETATM 23 O10 UNK 900 3.199 -0.784 3.695 1.00 0.00
O
+HETATM 24 H1 UNK 900 7.243 0.580 1.676 1.00 0.00
H
+HETATM 25 H2 UNK 900 5.257 2.834 2.388 1.00 0.00
H
+HETATM 26 H3 UNK 900 8.262 2.645 2.883 1.00 0.00
H
+HETATM 27 H4 UNK 900 7.668 2.393 5.248 1.00 0.00
H
+HETATM 28 H5 UNK 900 7.860 0.282 4.006 1.00 0.00
H
+HETATM 29 H6 UNK 900 6.940 0.060 6.373 1.00 0.00
H
+HETATM 30 H7 UNK 900 6.462 -1.237 5.295 1.00 0.00
H
+HETATM 31 H8 UNK 900 6.805 4.022 1.081 1.00 0.00
H
+HETATM 32 H9 UNK 900 6.386 4.415 3.986 1.00 0.00
H
+HETATM 33 H10 UNK 900 5.240 1.931 5.486 1.00 0.00
H
+HETATM 34 H11 UNK 900 4.442 -0.236 4.992 1.00 0.00
H
+HETATM 35 H12 UNK 900 1.779 -0.554 -0.880 1.00 0.00
H
+HETATM 36 H13 UNK 900 1.582 1.953 0.911 1.00 0.00
H
+HETATM 37 H14 UNK 900 3.798 0.947 -0.973 1.00 0.00
H
+HETATM 38 H15 UNK 900 3.787 1.261 2.080 1.00 0.00
H
+HETATM 39 H16 UNK 900 3.645 -1.305 0.417 1.00 0.00
H
+HETATM 40 H17 UNK 900 4.673 -1.732 2.613 1.00 0.00
H
+HETATM 41 H18 UNK 900 3.087 -2.461 2.516 1.00 0.00
H
+HETATM 42 H19 UNK 900 2.100 2.906 -1.182 1.00 0.00
H
+HETATM 43 H20 UNK 900 4.841 2.785 0.056 1.00 0.00
H
+HETATM 44 H21 UNK 900 2.271 -0.616 3.586 1.00 0.00
H
+HETATM 45 H22 UNK 900 -0.457 0.860 0.256 1.00 0.00
H
+HETATM 46 C1 2 -0.732 -1.090 -0.253 1.00 0.00
C
+HETATM 47 O1 2 -0.249 -2.192 -0.512 1.00 0.00
O
+HETATM 48 C2 2 -5.044 -0.595 0.071 1.00 0.00
C
+HETATM 49 C3 2 -4.420 -1.811 0.429 1.00 0.00
C
+HETATM 50 C4 2 -3.024 -1.966 0.324 1.00 0.00
C
+HETATM 51 C5 2 -2.218 -0.904 -0.134 1.00 0.00
C
+HETATM 52 C6 2 -2.836 0.310 -0.511 1.00 0.00
C
+HETATM 53 C7 2 -4.233 0.460 -0.403 1.00 0.00
C
+HETATM 54 C8 2 -9.334 -0.116 0.381 1.00 0.00
C
+HETATM 55 C9 2 -8.779 -1.314 -0.113 1.00 0.00
C
+HETATM 56 C10 2 -7.383 -1.468 -0.214 1.00 0.00
C
+HETATM 57 C11 2 -6.506 -0.434 0.181 1.00 0.00
C
+HETATM 58 C12 2 -7.068 0.759 0.686 1.00 0.00
C
+HETATM 59 C13 2 -8.463 0.920 0.792 1.00 0.00
C
+HETATM 60 N1 2 -10.750 -0.045 0.477 1.00 0.00
N
+HETATM 61 C14 2 -11.546 1.029 0.628 1.00 0.00
C
+HETATM 62 O2 2 -11.125 2.181 0.556 1.00 0.00
O
+HETATM 63 C15 2 -13.074 0.752 0.768 1.00 0.00
C
+HETATM 64 N2 2 -13.983 1.958 0.997 1.00 0.00
N
+HETATM 65 C16 2 -13.461 -0.687 1.396 1.00 0.00
C
+HETATM 66 N3 2 -13.197 -1.157 2.814 1.00 0.00
N
+HETATM 67 C17 2 -12.008 -0.705 3.561 1.00 0.00
C
+HETATM 68 C18 2 -14.360 -1.612 3.657 1.00 0.00
C
+HETATM 69 C19 2 -15.423 1.782 0.771 1.00 0.00
C
+HETATM 70 C20 2 -13.588 3.181 1.798 1.00 0.00
C
+HETATM 71 C21 2 -14.802 -0.853 4.976 1.00 0.00
C
+HETATM 72 O3 2 -15.104 -1.527 5.957 1.00 0.00
O
+HETATM 73 C22 2 -12.243 0.620 4.268 1.00 0.00
C
+HETATM 74 O4 2 -11.671 0.962 5.299 1.00 0.00
O
+HETATM 75 C23 2 -16.178 1.397 2.037 1.00 0.00
C
+HETATM 76 O5 2 -17.377 1.603 2.198 1.00 0.00
O
+HETATM 77 O6 2 -13.141 1.323 3.581 1.00 0.00
O
+HETATM 78 O7 2 -14.829 0.569 5.028 1.00 0.00
O
+HETATM 79 O8 2 -14.864 2.695 4.022 1.00 0.00
O
+HETATM 80 C24 2 -14.420 3.645 3.059 1.00 0.00
C
+HETATM 81 O9 2 -14.688 4.838 3.178 1.00 0.00
O
+HETATM 82 H1 2 -5.013 -2.635 0.797 1.00 0.00
H
+HETATM 83 H2 2 -2.566 -2.906 0.600 1.00 0.00
H
+HETATM 84 H3 2 -2.250 1.130 -0.900 1.00 0.00
H
+HETATM 85 H4 2 -4.687 1.393 -0.705 1.00 0.00
H
+HETATM 86 H5 2 -9.415 -2.128 -0.429 1.00 0.00
H
+HETATM 87 H6 2 -6.981 -2.389 -0.611 1.00 0.00
H
+HETATM 88 H7 2 -8.837 1.847 1.200 1.00 0.00
H
+HETATM 89 H8 2 -11.227 -0.931 0.436 1.00 0.00
H
+HETATM 90 H9 2 -13.266 0.545 -0.287 1.00 0.00
H
+HETATM 91 H10 2 -14.498 -0.895 1.136 1.00 0.00
H
+HETATM 92 H11 2 -12.958 -1.421 0.766 1.00 0.00
H
+HETATM 93 H12 2 -11.755 -1.443 4.325 1.00 0.00
H
+HETATM 94 H13 2 -11.126 -0.634 2.931 1.00 0.00
H
+HETATM 95 H14 2 -14.112 -2.618 3.999 1.00 0.00
H
+HETATM 96 H15 2 -15.247 -1.779 3.045 1.00 0.00
H
+HETATM 97 H16 2 -15.610 1.029 0.005 1.00 0.00
H
+HETATM 98 H17 2 -12.554 3.162 2.128 1.00 0.00
H
+HETATM 99 H18 2 -13.610 4.027 1.109 1.00 0.00
H
+HETATM 100 H19 2 -6.423 1.563 1.010 1.00 0.00
H
+HETATM 101 H20 2 -15.853 2.711 0.391 1.00 0.00
H
+HETATM 102 C1 4 -14.544 1.323 3.862 1.00 0.00
C
+HETATM 103 O1 4 -15.381 0.713 2.868 1.00 0.00
O
+CONECT 1 2 7 11 24
+CONECT 2 1 3 8 25
+CONECT 3 2 4 9 26
+CONECT 4 3 5 10 27
+CONECT 5 4 6 11 28
+CONECT 6 5 12 29 30
+CONECT 7 1 16
+CONECT 8 2 31
+CONECT 9 3 32
+CONECT 10 4 33
+CONECT 11 1 5
+CONECT 12 6 34
+CONECT 13 14 19 22 35
+CONECT 14 13 15 20 36
+CONECT 15 14 16 21 37
+CONECT 16 7 15 17 38
+CONECT 17 16 18 22 39
+CONECT 18 17 23 40 41
+CONECT 19 13 45 46
+CONECT 20 14 42
+CONECT 21 15 43
+CONECT 22 13 17
+CONECT 23 18 44
+CONECT 24 1
+CONECT 25 2
+CONECT 26 3
+CONECT 27 4
+CONECT 28 5
+CONECT 29 6
+CONECT 30 6
+CONECT 31 8
+CONECT 32 9
+CONECT 33 10
+CONECT 34 12
+CONECT 35 13
+CONECT 36 14
+CONECT 37 15
+CONECT 38 16
+CONECT 39 17
+CONECT 40 18
+CONECT 41 18
+CONECT 42 20
+CONECT 43 21
+CONECT 44 23
+CONECT 45 19
+CONECT 46 19 47 51
+CONECT 46 47
+CONECT 47 46
+CONECT 47 46
+CONECT 48 49 53 57
+CONECT 48 49
+CONECT 49 48 50 82
+CONECT 49 48
+CONECT 50 49 51 83
+CONECT 50 51
+CONECT 51 46 50 52
+CONECT 51 50
+CONECT 52 51 53 84
+CONECT 52 53
+CONECT 53 48 52 85
+CONECT 53 52
+CONECT 54 55 59 60
+CONECT 54 55
+CONECT 55 54 56 86
+CONECT 55 54
+CONECT 56 55 57 87
+CONECT 56 57
+CONECT 57 48 56 58
+CONECT 57 56
+CONECT 58 57 59 100
+CONECT 58 59
+CONECT 59 54 58 88
+CONECT 59 58
+CONECT 60 54 89 61
+CONECT 61 60 62 63
+CONECT 61 62
+CONECT 62 61
+CONECT 62 61
+CONECT 63 61 64 65 90
+CONECT 64 63 69 70
+CONECT 65 63 66 91 92
+CONECT 66 65 67 68
+CONECT 67 66 93 94 73
+CONECT 68 66 95 96 71
+CONECT 69 64 97 75 101
+CONECT 70 64 98 99 80
+CONECT 71 68 72 78
+CONECT 71 72
+CONECT 72 71
+CONECT 72 71
+CONECT 73 67 74 77
+CONECT 73 74
+CONECT 74 73
+CONECT 74 73
+CONECT 75 69 76 103
+CONECT 75 76
+CONECT 76 75
+CONECT 76 75
+CONECT 77 73 102
+CONECT 78 71 102
+CONECT 79 102 80
+CONECT 80 70 79 81
+CONECT 80 81
+CONECT 81 80
+CONECT 81 80
+CONECT 82 49
+CONECT 83 50
+CONECT 84 52
+CONECT 85 53
+CONECT 86 55
+CONECT 87 56
+CONECT 88 59
+CONECT 89 60
+CONECT 90 63
+CONECT 91 65
+CONECT 92 65
+CONECT 93 67
+CONECT 94 67
+CONECT 95 68
+CONECT 96 68
+CONECT 97 69
+CONECT 98 70
+CONECT 99 70
+CONECT 100 58
+CONECT 101 69
+CONECT 102 77 78 79 103
+CONECT 103 75 102
+ENDMDL
+END
Modified: 1.3/test_suite/system_tests/structure.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/structure.py?rev=8027&r1=8026&r2=8027&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/structure.py (original)
+++ 1.3/test_suite/system_tests/structure.py Thu Nov 27 09:57:19 2008
@@ -170,6 +170,16 @@
self.relax.interpreter._Structure.read_pdb(file='tylers_peptide_trunc.pdb',
dir=path, parser='internal')
+ def test_read_pdb_internal5(self):
+ """Load the 'lactose_MCMM4_S1_1.pdb' PDB file (using the internal
structural object PDB reader)."""
+
+ # Path of the files.
+ path = sys.path[-1] + '/test_suite/shared_data/structures'
+
+ # Read the PDB.
+
self.relax.interpreter._Structure.read_pdb(file='lactose_MCMM4_S1_1.pdb',
dir=path, parser='internal')
+
+
def test_read_pdb_scientific1(self):
"""Load the '1F35_N_H_molmol.pdb' PDB file (using the Scientific
python structural object PDB reader)."""
@@ -210,3 +220,14 @@
self.relax.interpreter._Structure.read_pdb(file='tylers_peptide_trunc.pdb',
dir=path, parser='scientific')
+ def test_read_pdb_scientific5(self):
+ """Load the 'lactose_MCMM4_S1_1.pdb' PDB file (using the Scientific
python structural object PDB reader)."""
+
+ # Path of the files.
+ path = sys.path[-1] + '/test_suite/shared_data/structures'
+
+ # Read the PDB.
+
self.relax.interpreter._Structure.read_pdb(file='lactose_MCMM4_S1_1.pdb',
dir=path, parser='scientific')
+
+
+
r8027 - in /1.3/test_suite: shared_data/structures/lactose_MCMM4_S1_1.pdb system_tests/structure.py