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IMP Reference Guide  2.19.0
The Integrative Modeling Platform
main.h
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1 /**
2  * \file main.h
3  * \brief Helper functions for executable .cpp files
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPNPCTRANSPORT_MAIN_H
9 #define IMPNPCTRANSPORT_MAIN_H
10 
11 #include "npctransport_config.h"
12 #include "SimulationData.h"
13 #include <IMP/base_types.h>
14 #include <string>
15 
16 IMPNPCTRANSPORT_BEGIN_NAMESPACE
17 
18 /**
19  initialize and return a simulation data object based on
20  program command line parameters
21 
22  @throw IMP::IOException if there was any IO problem
23 */
24 IMPNPCTRANSPORTEXPORT
25 IMP::npctransport::SimulationData *startup(int argc, char *argv[]);
26 
27 //! remove nup42 and its anchors (also from obstacles)
28 void remove_Nup42(SimulationData* sd);
29 
30 //! inflate floater of specified type to new_radius
31 void inflate_floater
32 (SimulationData* sd, const std::string floater_name, const float new_radius);
33 
34 //! change box size sd to specified box size and update output file
35 void reset_box_size(SimulationData* sd, double box_size);
36 
37 /** Run simulation using preconstructed SimulationData object sd.
38 
39  @param sd SimulationData object to optimize
40  @param init_restraints ad-hoc restraints during initialization only
41 */
42 IMPNPCTRANSPORTEXPORT
43 void do_main_loop(SimulationData *sd, const RestraintsTemp &init_restraints);
44 
45 IMPNPCTRANSPORT_END_NAMESPACE
46 
47 #endif /* IMPNPCTRANSPORT_MAIN_H */
Basic types used by IMP.
void remove_Nup42(SimulationData *sd)
remove nup42 and its anchors (also from obstacles)
IMP::npctransport::SimulationData * startup(int argc, char *argv[])
void do_main_loop(SimulationData *sd, const RestraintsTemp &init_restraints)
IMP::Vector< IMP::WeakPointer< Restraint > > RestraintsTemp
Definition: base_types.h:87
void inflate_floater(SimulationData *sd, const std::string floater_name, const float new_radius)
inflate floater of specified type to new_radius
Store all parameters for a simulation.
description
void reset_box_size(SimulationData *sd, double box_size)
change box size sd to specified box size and update output file