MRMD 0.4.0
Multi Resolution Molecular Dynamics
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AxialDensityProfile.hpp
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1// Copyright 2024 Sebastian Eibl
2//
3// Licensed under the Apache License, Version 2.0 (the "License");
4// you may not use this file except in compliance with the License.
5// You may obtain a copy of the License at
6//
7// https://www.apache.org/licenses/LICENSE-2.0
8//
9// Unless required by applicable law or agreed to in writing, software
10// distributed under the License is distributed on an "AS IS" BASIS,
11// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
12// See the License for the specific language governing permissions and
13// limitations under the License.
14
15#pragma once
16
17#include <vector>
18
19#include "data/Atoms.hpp"
21#include "datatypes.hpp"
22
23namespace mrmd
24{
25namespace analysis
26{
31data::MultiHistogram getAxialDensityProfile(const idx_t numAtoms,
32 const data::Atoms::pos_t& positions,
33 const data::Atoms::type_t& types,
34 const int64_t numTypes,
35 const real_t min,
36 const real_t max,
37 const int64_t numBins,
38 const AXIS axis);
39
40} // namespace analysis
41} // namespace mrmd
typename AtomsT::template member_slice_type< TYPE > type_t
Definition Atoms.hpp:59
typename AtomsT::template member_slice_type< POS > pos_t
Definition Atoms.hpp:56
data::MultiHistogram getAxialDensityProfile(const idx_t numAtoms, const data::Atoms::pos_t &positions, const data::Atoms::type_t &types, const int64_t numTypes, const real_t min, const real_t max, const int64_t numBins, const AXIS axis)
Calculate a discretized density profile along the x axis.
Definition AxialDensityProfile.cpp:21
Definition BerendsenBarostat.cpp:18
AXIS
Definition datatypes.hpp:141
int64_t idx_t
Definition datatypes.hpp:91
double real_t
Definition datatypes.hpp:99