1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2024.
6 //
7 // This file is part of Force Field X.
8 //
9 // Force Field X is free software; you can redistribute it and/or modify it
10 // under the terms of the GNU General Public License version 3 as published by
11 // the Free Software Foundation.
12 //
13 // Force Field X is distributed in the hope that it will be useful, but WITHOUT
14 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
15 // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
16 // details.
17 //
18 // You should have received a copy of the GNU General Public License along with
19 // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
20 // Place, Suite 330, Boston, MA 02111-1307 USA
21 //
22 // Linking this library statically or dynamically with other modules is making a
23 // combined work based on this library. Thus, the terms and conditions of the
24 // GNU General Public License cover the whole combination.
25 //
26 // As a special exception, the copyright holders of this library give you
27 // permission to link this library with independent modules to produce an
28 // executable, regardless of the license terms of these independent modules, and
29 // to copy and distribute the resulting executable under terms of your choice,
30 // provided that you also meet, for each linked independent module, the terms
31 // and conditions of the license of that module. An independent module is a
32 // module which is not derived from or based on this library. If you modify this
33 // library, you may extend this exception to your version of the library, but
34 // you are not obligated to do so. If you do not wish to do so, delete this
35 // exception statement from your version.
36 //
37 // ******************************************************************************
38 package ffx.xray;
39
40 import ffx.potential.MolecularAssembly;
41 import ffx.potential.bonded.Atom;
42 import ffx.potential.bonded.Molecule;
43 import ffx.potential.bonded.Residue;
44 import java.util.List;
45
46 /**
47 * DataContainer interface.
48 *
49 * @author Timothy D. Fenn
50 * @since 1.0
51 */
52 public interface DataContainer {
53
54 /**
55 * getActiveAtomArray
56 *
57 * @return an array of {@link ffx.potential.bonded.Atom} objects.
58 */
59 Atom[] getActiveAtomArray();
60
61 /**
62 * getAltMolecules
63 *
64 * @return a {@link java.util.List} object.
65 */
66 List<List<Molecule>> getAltMolecules();
67
68 /**
69 * getAltResidues
70 *
71 * @return a {@link java.util.List} object.
72 */
73 List<List<Residue>> getAltResidues();
74
75 /**
76 * getAtomArray
77 *
78 * @return an array of {@link ffx.potential.bonded.Atom} objects.
79 */
80 Atom[] getAtomArray();
81
82 /**
83 * getMolecularAssemblies
84 *
85 * @return an array of {@link ffx.potential.MolecularAssembly} objects.
86 */
87 MolecularAssembly[] getMolecularAssemblies();
88
89 /**
90 * getRefinementModel
91 *
92 * @return a {@link ffx.xray.RefinementModel} object.
93 */
94 RefinementModel getRefinementModel();
95
96 /**
97 * getWeight
98 *
99 * @return the current data weight.
100 */
101 double getWeight();
102
103 /**
104 * setWeight
105 *
106 * @param weight set the overall weight of the data.
107 */
108 void setWeight(double weight);
109
110 /**
111 * printEnergyUpdate
112 *
113 * @return a {@link java.lang.String} object.
114 */
115 String printEnergyUpdate();
116
117 /**
118 * printOptimizationHeader
119 *
120 * @return a {@link java.lang.String} object.
121 */
122 String printOptimizationHeader();
123
124 /**
125 * printOptimizationUpdate
126 *
127 * @return a {@link java.lang.String} object.
128 */
129 String printOptimizationUpdate();
130 }