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shortRangeFunctions.h
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shortRangeFunctions.h
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// SPDX-License-Identifier: GPL-3.0-or-later
// Copyright (c) 2024 Team Dissolve and contributors
#pragma once
#include "base/enumOptions.h"
#include "classes/interactionPotential.h"
#include "math/function1D.h"
#include <optional>
// Short-range functional forms
class ShortRangeFunctions
{
public:
enum class Form
{
None, /* No short-range dispersive forces */
LennardJones, /* Lennard-Jones 12-6 form with Lorentz-Berthelot combination rules */
LennardJonesGeometric, /* Lennard-Jones 12-6 form with Geometric combination rules */
Buckingham /* Buckingham form */
};
// Return enum options for form
static EnumOptions<Form> forms();
// Return parameters for specified form
static const std::vector<std::string> ¶meters(Form form);
// Return nth parameter for the given form
static std::string parameter(Form form, int n);
// Return index of parameter in the given form
static std::optional<int> parameterIndex(Form form, std::string_view name);
/*
* Usage
*/
public:
// Combine parameters for the two atom types using suitable rules
static InteractionPotential<Functions1D> combine(const InteractionPotential<ShortRangeFunctions> &srI,
const InteractionPotential<ShortRangeFunctions> &srJ);
};