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

Definition at line 19 of file MonteCarlo.cpp.

                                                                      {
 
  if (!eonc::io::io_ok(matter->matter2con("movie.con"))) {
    QUILL_LOG_WARNING(log, "Failed to write movie.con header frame");
  }
  AtomMatrix current;
  AtomMatrix trial;
  double T = temperature;
  T = 100.0;
  numSteps = 100;
  stepSize = 0.1;
  int accepts = 0;
  for (int steps = 0; steps < numSteps; steps++) {
    current = matter->getPositions();
    trial = current;
    double ecurrent, etrial;
    ecurrent = matter->getPotentialEnergy();
    if (!eonc::io::io_ok(matter->matter2con("movie.con", true))) {
      QUILL_LOG_WARNING(log, "Failed to append movie.con frame");
    }
    for (int i = 0; i < trial.rows(); i++) {
      for (int j = 0; j < 3; j++) {
        double d = gaussRandom(0.0, stepSize);
        trial(i, j) += d;
      }
    }
    matter->setPositions(trial);
    etrial = matter->getPotentialEnergy();
    double de = ecurrent - etrial;
    QUILL_LOG_INFO(log, "de={}", de);
    if (de <= 0.0) {
      QUILL_LOG_INFO(log, "{}: accept de <= 0.0", steps);
      accepts++;
      continue;
    }
    double r = randomDouble();
    double kB = params.constants.kB;
    double arg = -de / (kB * T);
    QUILL_LOG_DEBUG(log, "arg: {}\n", arg);
    if (arg < -50.0) {
      matter->setPositions(current);
      QUILL_LOG_DEBUG(log, "{}: reject small arg\n", steps);
      continue;
    }
 
    double p = std::exp(arg);
    if (r < p) {
      QUILL_LOG_DEBUG(log, "{}: accept r<p\n", steps);
      accepts++;
      continue;
    } else {
      matter->setPositions(current);
      QUILL_LOG_DEBUG(log, "{}: reject\n", steps);
    }
  }
  QUILL_LOG_INFO(log, "accepts: {}", accepts);
}

Member Data Documentation

log

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

private

Definition at line 35 of file MonteCarlo.h.

matter

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

private

Definition at line 33 of file MonteCarlo.h.

params

const Parameters& eonc::MonteCarlo::params

private

Definition at line 34 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