manifold Struct Reference

#include <manifold.h>

Collaboration diagram for manifold:

Public Member Functions
void	print () const
	manifold ()
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, 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, rng &generator) const

Public Attributes
ssd	ssd_par
sz	num_phases
unsigned	num_steps
unsigned	num_attempts
sz	num_final_tunings
fl	manifold_lambda
fl	cost_factor
fl	max_prob
fl	rstart_fraction
fl	min_rmsd
vec	hunt_cap
scale	exclusion
fl	relative_pair_cost
bool	use_ssd

Constructor & Destructor Documentation

manifold::manifold ( )

inline

Member Function Documentation

void manifold::print ( ) const

inline

References cost_factor, exclusion, hunt_cap, manifold_lambda, max_prob, min_rmsd, num_attempts, num_final_tunings, num_phases, num_steps, scale::orientation, scale::position, ssd::print(), relative_pair_cost, rstart_fraction, ssd_par, scale::torsion, and use_ssd.

Here is the call graph for this function:

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

References VINA_CHECK.

void manifold::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,
		rng &	generator
	)		const

References authentic_v, output_type::c, output_type::coords, output_type::e, ssd::evals, find_closest(), model::get_heavy_atom_movable_coords(), model::get_size(), hunt_cap, manifold_phase(), quasi_newton::max_steps, min_rmsd, num_phases, conf::randomize(), model::set(), ssd_par, use_ssd, VINA_CHECK, and VINA_FOR.

Here is the call graph for this function:

Member Data Documentation

ssd manifold::ssd_par

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

sz manifold::num_phases

Referenced by manifold_phase(), operator()(), and print().

unsigned manifold::num_steps

Referenced by manifold_phase(), and print().

unsigned manifold::num_attempts

Referenced by manifold_phase(), and print().

sz manifold::num_final_tunings

Referenced by print().

fl manifold::manifold_lambda

Referenced by manifold_phase(), and print().

fl manifold::cost_factor

Referenced by manifold_phase(), and print().

fl manifold::max_prob

Referenced by manifold_phase(), and print().

fl manifold::rstart_fraction

Referenced by manifold_phase(), and print().

fl manifold::min_rmsd

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

vec manifold::hunt_cap

Referenced by manifold_phase(), operator()(), and print().

scale manifold::exclusion

Referenced by manifold_phase(), and print().

fl manifold::relative_pair_cost

Referenced by manifold_phase(), and print().

bool manifold::use_ssd

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

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

• manifold.h
• manifold.cpp