manifold.cpp File Reference

#include "manifold.h"
#include "recent_history.h"
#include "coords.h"
#include "quasi_newton.h"

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Functions
const conf *	select_rs (const output_container &mf, sz rstart, rng &generator)
bool	determine_iu (const conf &c, const output_container &mf, std::vector< bool > &internal_too_close, fl exclusion)
bool	conf_is_legal (const conf &c, const output_container &mf, const std::vector< bool > &internal_too_close, const scale &exclusion)
conf	generate_external (const conf &internal_conf, const output_container &mf, const std::vector< bool > &internal_too_close, bool uniq, const scale &spread, const scale &exclusion, fl rp, const conf *rs, unsigned num_attempts, bool &failed, rng &generator)
fl	extrapolate_cap (fl from, fl to, fl progress)
vec	extrapolate_cap (const vec &from, const vec &to, fl progress)
void	manifold_phase (sz phase, output_type &out, model &m, const output_container &mf, const precalculate &p, const igrid &ig, fl corner2corner, fl init_manifold_factor, recent_history &e_internal_stats, const manifold &par, rng &generator)

Variables
const vec	authentic_v (1000, 1000, 1000)

Function Documentation

const conf* select_rs	(	const output_container &	mf,
		sz	rstart,
		rng &	generator
	)

References random_sz().

Referenced by manifold_phase().

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bool determine_iu	(	const conf &	c,
		const output_container &	mf,
		std::vector< bool > &	internal_too_close,
		fl	exclusion
	)

References conf::internal_too_close(), and VINA_FOR_IN.

Referenced by manifold_phase().

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bool conf_is_legal	(	const conf &	c,
		const output_container &	mf,
		const std::vector< bool > &	internal_too_close,
		const scale &	exclusion
	)

References conf::external_too_close(), and VINA_FOR_IN.

Referenced by generate_external().

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conf generate_external	(	const conf &	internal_conf,
		const output_container &	mf,
		const std::vector< bool > &	internal_too_close,
		bool	uniq,
		const scale &	spread,
		const scale &	exclusion,
		fl	rp,
		const conf *	rs,
		unsigned	num_attempts,
		bool &	failed,
		rng &	generator
	)

References conf_is_legal(), conf::generate_external(), VINA_CHECK, and VINA_U_FOR.

Referenced by manifold_phase().

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fl extrapolate_cap	(	fl	from,
		fl	to,
		fl	progress
	)

References epsilon_fl.

Referenced by extrapolate_cap(), and manifold_phase().

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vec extrapolate_cap	(	const vec &	from,
		const vec &	to,
		fl	progress
	)

References extrapolate_cap(), and VINA_FOR_IN.

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void manifold_phase	(	sz	phase,
		output_type &	out,
		model &	m,
		const output_container &	mf,
		const precalculate &	p,
		const igrid &	ig,
		fl	corner2corner,
		fl	init_manifold_factor,
		recent_history &	e_internal_stats,
		const manifold &	par,
		rng &	generator
	)

References recent_history::add(), authentic_v, output_type::c, manifold::cost_factor, determine_iu(), output_type::e, model::evale(), model::evali(), manifold::exclusion, extrapolate_cap(), fl_to_sz(), generate_external(), conf::generate_internal(), manifold::hunt_cap, manifold::manifold_lambda, max_fl, manifold::max_prob, manifold::num_attempts, model::num_internal_pairs(), model::num_movable_atoms(), model::num_other_pairs(), manifold::num_phases, manifold::num_steps, pi, manifold::relative_pair_cost, manifold::rstart_fraction, select_rs(), model::sete(), model::seti(), scale::torsion, VINA_CHECK, VINA_FOR, and VINA_U_FOR.

Referenced by manifold::operator()().

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Variable Documentation

const vec authentic_v(1000, 1000, 1000)

Referenced by do_search(), manifold_phase(), monte_carlo::operator()(), manifold::operator()(), and monte_carlo::single_run().