ls1-MarDyn
ls1-MarDyn molecular dynamics code
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Public Member Functions | |
void | init (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, Domain *domain) |
will be called at the beginning of the simulation More... | |
void | readXML (XMLfileUnits &xmlconfig) |
Method readXML will be called once for each plugin section in the input file. More... | |
void | beforeEventNewTimestep (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, unsigned long simstep) |
Method will be called first thing in a new timestep. More... | |
void | beforeForces (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, unsigned long simstep) |
Method beforeForces will be called before forcefields have been applied. More... | |
void | afterForces (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, unsigned long simstep) |
Method afterForces will be called after forcefields have been applied. More... | |
void | endStep (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, Domain *domain, unsigned long simstep) |
Method endStep will be called at the end of each time step. More... | |
void | finish (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, Domain *domain) |
Method finalOutput will be called at the end of the simulation. More... | |
std::string | getPluginName () |
return the name of the plugin More... | |
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PluginBase () | |
Subclasses should use their constructur to pass parameters (e.g. filenames) | |
virtual void | siteWiseForces (ParticleContainer *particleContainer, DomainDecompBase *domainDecomp, unsigned long simstep) |
Method siteWiseForces will be called before forcefields have been applied alterations to sitewise forces and fullMolecule forces can be made here. More... | |
virtual void | registerCallbacks (std::map< std::string, FunctionWrapper > &callbackMap) |
virtual void | accessAllCallbacks (const std::map< std::string, FunctionWrapper > &callbackMap) |
Static Public Member Functions | |
static PluginBase * | createInstance () |
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inlinevirtual |
Method afterForces will be called after forcefields have been applied.
make pure Virtual ?
Reimplemented from PluginBase.
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inlinevirtual |
Method will be called first thing in a new timestep.
Reimplemented from PluginBase.
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inlinevirtual |
Method beforeForces will be called before forcefields have been applied.
make pure Virtual ?
Reimplemented from PluginBase.
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inlinevirtual |
Method endStep will be called at the end of each time step.
This method will be called every time step passing the simstep as an additional parameter. It can be used e.g. to write per time step data to a file or perform additional computations.
particleContainer | particle container storing the (local) molecules |
domainDecomp | domain decomposition in use |
domain |
Implements PluginBase.
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inlinevirtual |
Method finalOutput will be called at the end of the simulation.
This method will be called once at the end of the simulation. It can be used e.g. to closing output files or writing final statistics.
particleContainer | particle container storing the (local) molecules |
domainDecomp | domain decomposition in use |
domain |
Implements PluginBase.
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inlinevirtual |
return the name of the plugin
Implements PluginBase.
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inlinevirtual |
will be called at the beginning of the simulation
Some OutputPlugins will need some initial things to be done before the output can start, e.g. opening some files. This method will be called once at the beginning of the simulation (see Simulation.cpp)
Implements PluginBase.
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inlinevirtual |
Method readXML will be called once for each plugin section in the input file.
This method can be used to read in parameters from the corresponding plugin section in the xml config file. The method will be called once after an instance of the plugin is created.
The following xml object structure will be provided to the plugin:
xmlconfig | section of the xml file |
Implements PluginBase.