polymer.hpp File Reference

This file contains everything needed to create a start-up configuration of polymer chains which may respect already existing particles and/or constraints. More...

#include "system/System.hpp"
#include <utils/Vector.hpp>
#include <vector>

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Functions
std::vector< std::vector< Utils::Vector3d > >	draw_polymer_positions (System::System const &system, int n_polymers, int beads_per_chain, double bond_length, std::vector< Utils::Vector3d > const &start_positions, double min_distance, int max_tries, int use_bond_angle, double bond_angle, int respect_constraints, int seed)
	Determines valid polymer positions and returns them.

Detailed Description

This file contains everything needed to create a start-up configuration of polymer chains which may respect already existing particles and/or constraints.

Implementation in polymer.cpp.

Definition in file polymer.hpp.

Function Documentation

draw_polymer_positions()

std::vector< std::vector< Utils::Vector3d > > draw_polymer_positions	(	System::System const &	system,
		int	n_polymers,
		int	beads_per_chain,
		double	bond_length,
		std::vector< Utils::Vector3d > const &	start_positions,
		double	min_distance,
		int	max_tries,
		int	use_bond_angle,
		double	bond_angle,
		int	respect_constraints,
		int	seed
	)

Determines valid polymer positions and returns them.

Parameters

system	particle system
n_polymers	how many polymers to create
beads_per_chain	monomers per chain
bond_length	length of the bonds between two monomers
start_positions	starting positions of each polymers
min_distance	minimum distance between all particles
max_tries	how often a monomer/polymer should be reset if current position collides with a previous particle
use_bond_angle	whether to use the bond_angle argument
bond_angle	desired bond-angle to be fixed
respect_constraints	whether to respect constraints
seed	seed for RNG

Definition at line 143 of file polymer.cpp.

References is_valid_position(), Random::mt19937(), random_position(), random_unit_vector(), stream, Utils::vec_rotate(), and vector_product().

Referenced by ScriptInterface::Particles::Polymer::do_call_method().