eonc::DynamicsJob Class Reference

#include <DynamicsJob.h>

Inheritance diagram for eonc::DynamicsJob:

Public Member Functions
	DynamicsJob (std::unique_ptr< Parameters > parameters, Runtime &rt)
	~DynamicsJob (void)=default
std::vector< std::string >	run (void) override
	Virtual run; used solely for dynamic dispatch.
Public Member Functions inherited from eonc::Job
void	adoptRuntime (std::unique_ptr< Runtime > rt)
	Take ownership of a Runtime previously passed as Runtime&.
	Job (std::unique_ptr< Parameters > parameters, Runtime &rt)
	Borrow: caller keeps Runtime alive (CLI stack / Python Session).
	Job (std::unique_ptr< Parameters > parameters, std::unique_ptr< Runtime > rt)
	Own a Runtime (one-shot makeJob / rvalue).
	Job (std::unique_ptr< Parameters > parameters)
	Own a default-constructed Runtime.
	Job (std::shared_ptr< Potential > potPassed, const Parameters &parameters)
virtual	~Job ()=default
JobType	getType ()
PotRegistry &	pots () noexcept
void	releasePotential ()
	Drop the Potential so on_destroyed is recorded before Runtime dies.

Additional Inherited Members
Protected Attributes inherited from eonc::Job
JobType	jtype
Parameters	params
std::unique_ptr< Runtime >	owned_runtime_
	Non-null when this Job owns the composition root (one-shot makeJob).
Runtime *	runtime_
	Always valid: either owned_runtime_.get() or a caller-owned Runtime.
std::shared_ptr< Potential >	pot

Detailed Description

Definition at line 19 of file DynamicsJob.h.

Constructor & Destructor Documentation

DynamicsJob()

eonc::DynamicsJob::DynamicsJob ( std::unique_ptr< Parameters > parameters, Runtime & rt )

inline

Definition at line 22 of file DynamicsJob.h.

      : Job(std::move(parameters), rt) {}

~DynamicsJob()

eonc::DynamicsJob::~DynamicsJob ( void )

default

Member Function Documentation

run()

std::vector< std::string > eonc::DynamicsJob::run ( void )

overridevirtual

Virtual run; used solely for dynamic dispatch.

Implements eonc::Job.

Definition at line 27 of file DynamicsJob.cpp.

                                          {
  auto R = std::make_shared<Matter>(pot, params);
  const std::string posFile = eonc::helpers::getRelevantFile("pos.con");
  if (!eonc::io::io_ok(R->con2matter(posFile))) {
    EONC_LOG_CRITICAL("Failed to load {}", posFile);
    throw std::runtime_error("failed to load " + posFile);
  }
 
  auto d = std::make_unique<Dynamics>(R.get(), params);
  d->run();
 
  std::string productFilename("final.con");
  if (!eonc::io::io_ok(R->matter2con(productFilename))) {
    EONC_LOG_ERROR("Failed to write {}", productFilename);
  }
 
  const std::string resultsFilename("results.dat");
  auto env = JobResultEnvelope::fromMinimization(
      RunStatus::GOOD, params.potential_options().potential,
      PotRegistry::get().total_force_calls(), true, R->getPotentialEnergy());
  env.job_type = "dynamics";
  env.writeResultsDat(resultsFilename);
 
  std::vector<std::string> returnFiles;
  returnFiles.push_back(productFilename);
  returnFiles.push_back(resultsFilename);
  return returnFiles;
}

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The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/DynamicsJob.h
• /home/runner/work/eOn/eOn/client/DynamicsJob.cpp