OpenStructure
state_extractor.hh
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1 //------------------------------------------------------------------------------
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3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
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18 //------------------------------------------------------------------------------
19 
20 #ifndef OST_MM_STATE_EXTRACTOR_HH
21 #define OST_MM_STATE_EXTRACTOR_HH
22 
23 #include <vector>
24 
25 #include <boost/shared_ptr.hpp>
26 #include <ost/geom/vec3.hh>
27 
28 namespace OpenMM{
29  class Context; //hacky way of telling the Context is around.
30  //will be included in source file to avoid
31  //dependencies on external libraries
32 
33 }
34 
35 namespace ost { namespace mol{ namespace mm{
36 
38 
39 public:
40 
41  static void ExtractPotentialEnergy(boost::shared_ptr<OpenMM::Context> context,
42  Real& energy);
43 
44  static void ExtractKineticEnergy(boost::shared_ptr<OpenMM::Context> context,
45  Real& energy);
46 
47  static void ExtractEnergy(boost::shared_ptr<OpenMM::Context> context,
48  Real& energy);
49 
50  static void ExtractPositions(boost::shared_ptr<OpenMM::Context> context,
51  geom::Vec3List& positions,
52  bool enforce_periodic_box = false,
53  bool in_angstrom = true);
54 
55  static void ExtractVelocities(boost::shared_ptr<OpenMM::Context> context,
56  geom::Vec3List& velocities);
57 
58  static void ExtractForces(boost::shared_ptr<OpenMM::Context> context,
59  geom::Vec3List& forces);
60 
61 };
62 
63 
64 }}} //ns
65 
66 #endif
static void ExtractForces(boost::shared_ptr< OpenMM::Context > context, geom::Vec3List &forces)
static void ExtractKineticEnergy(boost::shared_ptr< OpenMM::Context > context, Real &energy)
static void ExtractVelocities(boost::shared_ptr< OpenMM::Context > context, geom::Vec3List &velocities)
static void ExtractPositions(boost::shared_ptr< OpenMM::Context > context, geom::Vec3List &positions, bool enforce_periodic_box=false, bool in_angstrom=true)
static void ExtractPotentialEnergy(boost::shared_ptr< OpenMM::Context > context, Real &energy)
static void ExtractEnergy(boost::shared_ptr< OpenMM::Context > context, Real &energy)
float Real
Definition: base.hh:44
Definition: base.dox:1