monte_carlo Struct Reference

#include <monte_carlo.h>

Collaboration diagram for monte_carlo:

Public Member Functions
	monte_carlo ()
output_type	operator() (model &m, const precalculate &p, const igrid &ig, const precalculate &p_widened, const igrid &ig_widened, const vec &corner1, const vec &corner2, incrementable *increment_me, rng &generator) const
output_type	many_runs (model &m, const precalculate &p, const igrid &ig, const vec &corner1, const vec &corner2, sz num_runs, rng &generator) const
void	single_run (model &m, output_type &out, const precalculate &p, const igrid &ig, rng &generator) const
void	operator() (model &m, output_container &out, const precalculate &p, const igrid &ig, const precalculate &p_widened, const igrid &ig_widened, const vec &corner1, const vec &corner2, incrementable *increment_me, rng &generator) const
void	many_runs (model &m, output_container &out, const precalculate &p, const igrid &ig, const vec &corner1, const vec &corner2, sz num_runs, rng &generator) const

Public Attributes
unsigned	num_steps
fl	temperature
vec	hunt_cap
fl	min_rmsd
sz	num_saved_mins
fl	mutation_amplitude
ssd	ssd_par

Constructor & Destructor Documentation

monte_carlo::monte_carlo ( )

inline

Member Function Documentation

output_type monte_carlo::operator()	(	model &	m,
		const precalculate &	p,
		const igrid &	ig,
		const precalculate &	p_widened,
		const igrid &	ig_widened,
		const vec &	corner1,
		const vec &	corner2,
		incrementable *	increment_me,
		rng &	generator
	)		const

References VINA_CHECK.

output_type monte_carlo::many_runs	(	model &	m,
		const precalculate &	p,
		const igrid &	ig,
		const vec &	corner1,
		const vec &	corner2,
		sz	num_runs,
		rng &	generator
	)		const

References VINA_CHECK.

void monte_carlo::single_run	(	model &	m,
		output_type &	out,
		const precalculate &	p,
		const igrid &	ig,
		rng &	generator
	)		const

References authentic_v, output_type::c, output_type::e, ssd::evals, model::get_size(), hunt_cap, max_fl, quasi_newton::max_steps, metropolis_accept(), mutate_conf(), mutation_amplitude, num_steps, ssd_par, temperature, and VINA_U_FOR.

Referenced by many_runs().

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void monte_carlo::operator()	(	model &	m,
		output_container &	out,
		const precalculate &	p,
		const igrid &	ig,
		const precalculate &	p_widened,
		const igrid &	ig_widened,
		const vec &	corner1,
		const vec &	corner2,
		incrementable *	increment_me,
		rng &	generator
	)		const

References add_to_output_container(), authentic_v, output_type::c, output_type::coords, output_type::e, ssd::evals, model::get_heavy_atom_movable_coords(), model::get_size(), hunt_cap, max_fl, quasi_newton::max_steps, metropolis_accept(), min_rmsd, mutate_conf(), mutation_amplitude, num_saved_mins, num_steps, conf::randomize(), model::set(), ssd_par, temperature, VINA_CHECK, and VINA_U_FOR.

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void monte_carlo::many_runs	(	model &	m,
		output_container &	out,
		const precalculate &	p,
		const igrid &	ig,
		const vec &	corner1,
		const vec &	corner2,
		sz	num_runs,
		rng &	generator
	)		const

References output_type::c, model::get_size(), conf::randomize(), single_run(), and VINA_FOR.

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Member Data Documentation

unsigned monte_carlo::num_steps

Referenced by main_procedure(), parallel_mc::operator()(), operator()(), and single_run().

fl monte_carlo::temperature

Referenced by operator()(), and single_run().

vec monte_carlo::hunt_cap

Referenced by main_procedure(), operator()(), and single_run().

fl monte_carlo::min_rmsd

Referenced by main_procedure(), parallel_mc::operator()(), and operator()().

sz monte_carlo::num_saved_mins

Referenced by main_procedure(), parallel_mc::operator()(), and operator()().

fl monte_carlo::mutation_amplitude

Referenced by operator()(), and single_run().

ssd monte_carlo::ssd_par

Referenced by do_search(), main_procedure(), operator()(), and single_run().

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

• monte_carlo.h
• monte_carlo.cpp