IMP  2.0.1
The Integrative Modeling Platform
metrics.h
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1 /**
2  * \file IMP/statistics/metrics.h
3  * \brief Cluster sets of points.
4  *
5  * Copyright 2007-2013 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPSTATISTICS_METRICS_H
10 #define IMPSTATISTICS_METRICS_H
11 
12 #include <IMP/statistics/statistics_config.h>
13 #include "Metric.h"
14 #include "Embedding.h"
15 #include "metric_macros.h"
16 #include <IMP/base/Pointer.h>
17 #include <IMP/ConfigurationSet.h>
18 #include <IMP/SingletonContainer.h>
19 
20 IMPSTATISTICS_BEGIN_NAMESPACE
21 
22 class IMPSTATISTICSEXPORT EuclideanMetric: public Metric {
24 public:
25  EuclideanMetric(Embedding *em);
26  IMP_METRIC(EuclideanMetric);
27 };
28 
29 
30 /** Compute the RMSD between specified sets of particles
31  in pairs of configurations, within a configuration set
32  */
33 class IMPSTATISTICSEXPORT ConfigurationSetRMSDMetric: public Metric {
34  IMP::OwnerPointer<ConfigurationSet> cs_;
35  IMP::OwnerPointer<SingletonContainer> sc_;
36  bool align_;
37  public:
38  /**
39  Constructor for creating a metric that computes RMSD between
40  pairs of configurations in a configuration set, using joint particles
41  specified in a singleton continer
42 
43  @param cs the set of configurations
44  @param sc the particles used for RMSD calculation between each pair of
45  configuration
46  @param align whether to align pair of configurations prior to RMSD
47  calculations
48  */
51  bool align=false);
53 };
54 
55 
56 IMPSTATISTICS_END_NAMESPACE
57 
58 #endif /* IMPSTATISTICS_METRICS_H */