1 /*
2 * Copyright 2006-2010 Sam Adams <sea36 at users.sourceforge.net>
3 *
4 * This file is part of JNI-InChI.
5 *
6 * JNI-InChI is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU Lesser General Public License as published
8 * by the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * JNI-InChI is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU Lesser General Public License for more details.
15 *
16 * You should have received a copy of the GNU Lesser General Public License
17 * along with JNI-InChI. If not, see <http://www.gnu.org/licenses/>.
18 */
19 package net.sf.jniinchi;
20
21 /**
22 * Enumeration of InChI 2D stereo definitions.
23 * Corresponds to <tt>inchi_BondStereo2D</tt> in <tt>inchi_api.h</tt>.
24 * @author Sam Adams
25 */
26 public enum INCHI_BOND_STEREO {
27
28
29 /**
30 * No 2D stereo definition recorded.
31 */
32 NONE(0),
33
34 /**
35 * Stereocenter-related; positive: the sharp end points to this atom.
36 */
37 SINGLE_1UP(1),
38
39 /**
40 * Stereocenter-related; positive: the sharp end points to this atom.
41 */
42 SINGLE_1EITHER(4),
43
44 /**
45 * Stereocenter-related; positive: the sharp end points to this atom.
46 */
47 SINGLE_1DOWN(6),
48
49 /**
50 * Stereocenter-related; negative: the sharp end points to the opposite atom.
51 */
52 SINGLE_2UP(-1),
53
54 /**
55 * Stereocenter-related; negative: the sharp end points to the opposite atom.
56 */
57 SINGLE_2EITHER(-4),
58
59 /**
60 * Stereocenter-related; negative: the sharp end points to the opposite atom.
61 */
62 SINGLE_2DOWN(-6),
63
64 /**
65 * Unknown stereobond geometry.
66 */
67 DOUBLE_EITHER(3);
68
69
70
71
72 /**
73 * Internal InChI index (from inchi_api.h).
74 */
75 private final int indx;
76
77 /**
78 * Constructor.
79 */
80 private INCHI_BOND_STEREO(final int indx) {
81 this.indx = indx;
82 }
83
84 public int getIndx() {
85 return indx;
86 }
87
88
89 public static INCHI_BOND_STEREO getValue(int bster) {
90 switch (bster) {
91 case 0:
92 return NONE;
93 case 1:
94 return SINGLE_1UP;
95 case 4:
96 return SINGLE_1EITHER;
97 case 6:
98 return SINGLE_1DOWN;
99 case 3:
100 return DOUBLE_EITHER;
101 case -1:
102 return SINGLE_2UP;
103 case -4:
104 return SINGLE_2EITHER;
105 case -6:
106 return SINGLE_2DOWN;
107 default:
108 return null;
109 }
110 }
111
112 }