eonc::MonteCarlo Class Reference

#include <MonteCarlo.h>

Public Member Functions
	MonteCarlo (std::shared_ptr< Matter > const matterIn, const Parameters &paramsIn)
	~MonteCarlo ()=default
void	run (int numSteps, double temperature, double stepSize)

Private Attributes
std::shared_ptr< Matter >	matter
const Parameters &	params
eonc::log::Scoped	log

Detailed Description

Definition at line 22 of file MonteCarlo.h.

Constructor & Destructor Documentation

MonteCarlo()

eonc::MonteCarlo::MonteCarlo ( std::shared_ptr< Matter > const matterIn, const Parameters & paramsIn )

inline

Definition at line 25 of file MonteCarlo.h.

      : matter{matterIn}, params{paramsIn} {}

~MonteCarlo()

eonc::MonteCarlo::~MonteCarlo ( )

default

Member Function Documentation

run()

void eonc::MonteCarlo::run	(	int	numSteps,
		double	temperature,
		double	stepSize )

Definition at line 19 of file MonteCarlo.cpp.

                                                                      {
  if (numSteps <= 0) {
    throw std::invalid_argument("MonteCarlo: steps must be positive");
  }
  if (!(temperature > 0.0)) {
    throw std::invalid_argument("MonteCarlo: temperature must be positive");
  }
  if (!(stepSize > 0.0)) {
    throw std::invalid_argument("MonteCarlo: step_size must be positive");
  }
 
  if (!eonc::io::io_ok(matter->matter2con("movie.con"))) {
    QUILL_LOG_WARNING(log, "Failed to write movie.con header frame");
  }
 
  const double kB = params.constants().kB;
  int accepts = 0;
  for (int steps = 0; steps < numSteps; ++steps) {
    const AtomMatrix current = matter->getPositions();
    const double ecurrent = matter->getPotentialEnergy();
    if (!eonc::io::io_ok(matter->matter2con("movie.con", true))) {
      QUILL_LOG_WARNING(log, "Failed to append movie.con frame");
    }
 
    AtomMatrix trial = current;
    for (int i = 0; i < trial.rows(); ++i) {
      if (matter->getFixed(i)) {
        continue;
      }
      for (int j = 0; j < 3; ++j) {
        trial(i, j) += eonc::rng::gaussRandom(0.0, stepSize);
      }
    }
    matter->setPositions(trial);
    const double etrial = matter->getPotentialEnergy();
    const double de = etrial - ecurrent;
    bool accept = de <= 0.0;
    if (!accept) {
      const double arg = -de / (kB * temperature);
      accept = (arg >= -50.0) && (eonc::rng::randomDouble() < std::exp(arg));
    }
    if (accept) {
      ++accepts;
    } else {
      matter->setPositions(current);
    }
  }
  QUILL_LOG_INFO(log, "accepts: {}", accepts);
}

Member Data Documentation

log

eonc::log::Scoped eonc::MonteCarlo::log

private

Definition at line 34 of file MonteCarlo.h.

matter

std::shared_ptr<Matter> eonc::MonteCarlo::matter

private

Definition at line 32 of file MonteCarlo.h.

params

const Parameters& eonc::MonteCarlo::params

private

Definition at line 33 of file MonteCarlo.h.

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

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