MeanSquareDisplacement.hpp

Go to the documentation of this file.

// Copyright 2024 Sebastian Eibl
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
//     https://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
 
#pragma once
 
#include "data/Atoms.hpp"
#include "data/Molecules.hpp"
#include "data/Subdomain.hpp"
#include "datatypes.hpp"
 
namespace mrmd
{
namespace analysis
{
class MeanSquareDisplacement
{
private:
    VectorView initialPosition_;
    idx_t numItems_;
 
public:
    void reset(data::Atoms &atoms);
 
    void reset(data::Molecules &molecules);
 
    real_t calc(data::Atoms &atoms, const data::Subdomain &subdomain);
 
    real_t calc(data::Molecules &molecules, const data::Subdomain &subdomain);
 
    MeanSquareDisplacement() : initialPosition_("MeanSquareDisplacement::initialPosition", 0) {}
};
 
}  // namespace analysis
}  // namespace mrmd