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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#pragma once
#include <settings/ExportMacro.h>
#include <utility/Limit3D.h>
namespace ausaxs::settings {
struct EXPORT grid {
// The number of generated water molecules as a percent of the number of atoms.
static double water_scaling;
// Cell width in Ångström. Each grid cell is a cube with sides of this length.
static double cell_width;
// The percent increase in grid size in all dimensions when the grid size is automatically deduced based on an input vector of atoms.
static double scaling;
// The radius of the excluded volume sphere around each atom. This does *not* block water placement and *only* affects volume calculations.
static double min_exv_radius;
// Whether to generate a cubic grid. This is primarily intended for rigid body optimization, to ensure there's enough space for all possible conformations.
static bool cubic;
// The minimum number of bins in each dimension of the grid.
// This is primarily intended for rigid body optimization, to ensure there's enough space for all possible conformations. A value of 0 means disabled.
static unsigned int min_bins;
// Grid-based excluded volume settings.
struct exv {
// Whether to save the excluded volume grid when using the grid-based excluded volume calculations. This is primarily useful for debugging.
static bool save;
// The width of the excluded volume dummy atoms used for the grid-based excluded volume calculations in Å.
static double width;
// The surface thickness of the grid in Ångström. This is used for fitting the excluded volume.
static double surface_thickness;
enum class ExvType {
AtomicOnly, // Consider only atoms as part of the excluded volume
AtomicAndWater, // Consider both atoms and waters as part of the excluded volume
};
// The expansion algorithm
static ExvType expansion_strategy;
};
struct detail {
static double min_score; // min_score is the minimum percentage of radial lines which must not intersect anything to place a water molecule.
};
};
}
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