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IMP Reference Guide
develop.562c2f4da8,2025/03/12
The Integrative Modeling Platform
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Parameters for a Lennard-Jones interaction. More...
#include <IMP/atom/LennardJonesType.h>
Inheritance diagram for IMP::atom::LennardJonesType:Parameters for a Lennard-Jones interaction.
This type stores a well depth and radius, which can be applied to any number of particles using the LennardJonesTyped decorator and then used by LennardJonesTypedPairScore. The parameters can be changed at any time, which will change the interaction of all particles using this type.
Note that there is currently no support for overriding the interaction between two specific types (as is done in the CHARMM forcefield with the NBFIX directive, for example) but that could be added if needed.
Definition at line 30 of file LennardJonesType.h.
Public Member Functions | |
| LennardJonesType (double well_depth, double radius, std::string name="LennardJonesType%1%") | |
| int | get_index () const |
| Get the globally unique identifier for this type. More... | |
| double | get_radius () const |
| virtual std::string | get_type_name () const override |
| virtual ::IMP::VersionInfo | get_version_info () const override |
| Get information about the module and version of the object. More... | |
| double | get_well_depth () const |
| void | set_radius (double r) |
| void | set_well_depth (double d) |
| Public Member Functions inherited from IMP::Object | |
| virtual void | clear_caches () |
| CheckLevel | get_check_level () const |
| LogLevel | get_log_level () const |
| void | set_check_level (CheckLevel l) |
| void | set_log_level (LogLevel l) |
| Set the logging level used in this object. More... | |
| void | set_was_used (bool tf) const |
| void | show (std::ostream &out=std::cout) const |
| const std::string & | get_name () const |
| void | set_name (std::string name) |
Additional Inherited Members | |
| Protected Member Functions inherited from IMP::Object | |
| Object (std::string name) | |
| Construct an object with the given name. More... | |
| virtual void | do_destroy () |
| int IMP::atom::LennardJonesType::get_index | ( | ) | const |
Get the globally unique identifier for this type.
Definition at line 47 of file LennardJonesType.h.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 49 of file LennardJonesType.h.