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IMP Reference Guide  2.13.0
The Integrative Modeling Platform
optimizing.h
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1 /**
2  * \file IMP/example/optimizing.h
3  * \brief A simple unary function.
4  *
5  * Copyright 2007-2020 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPEXAMPLE_OPTIMIZING_H
10 #define IMPEXAMPLE_OPTIMIZING_H
11 
12 #include <IMP/example/example_config.h>
13 #include <IMP/log.h>
14 #include <IMP/base_types.h>
15 #include <IMP/enums.h>
17 #include <IMP/enums.h>
18 
19 IMPEXAMPLE_BEGIN_NAMESPACE
20 /** Create a serial mover from a list of core::XYZR particles.
21  */
22 IMPEXAMPLEEXPORT core::MonteCarloMover *create_serial_mover(Model *m,
23  const ParticleIndexes &pis);
24 
25 /** Take a set of core::XYZR particles and relax them relative to a set of
26  restraints. Excluded volume is handle separately, so don't include it
27  in the passed list of restraints.
28 
29  \include optimize_balls.cpp
30 */
31 IMPEXAMPLEEXPORT void optimize_balls(
32  Model *m,
33  const ParticleIndexes &pis,
34  const RestraintsTemp &rs = RestraintsTemp(),
35  const PairPredicates &excluded = PairPredicates(),
36  const OptimizerStates &opt_states = OptimizerStates(),
37  LogLevel ll = DEFAULT);
38 
39 IMPEXAMPLE_END_NAMESPACE
40 
41 #endif /* IMPEXAMPLE_OPTIMIZING_H */
Basic types used by IMP.
IMP::Vector< IMP::Pointer< PairPredicate > > PairPredicates
Definition: base_types.h:121
LogLevel
The log levels supported by IMP.
Definition: enums.h:19
IMP::Vector< IMP::WeakPointer< Restraint > > RestraintsTemp
Definition: base_types.h:80
core::MonteCarloMover * create_serial_mover(Model *m, const ParticleIndexes &pis)
IMP::Vector< IMP::Pointer< OptimizerState > > OptimizerStates
Definition: base_types.h:99
The base class for movers for Monte Carlo optimization.
void optimize_balls(Model *m, const ParticleIndexes &pis, const RestraintsTemp &rs=RestraintsTemp(), const PairPredicates &excluded=PairPredicates(), const OptimizerStates &opt_states=OptimizerStates(), LogLevel ll=DEFAULT)
Basic types used by IMP.
Logging and error reporting support.