MRMD 0.4.0
Multi Resolution Molecular Dynamics
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constants.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 <numbers>
18
19#include "datatypes.hpp"
20
21namespace mrmd
22{
24constexpr static int DIMENSIONS = 3;
25
26constexpr auto pi = std::numbers::pi_v<real_t>;
27constexpr auto inv_sqrtpi = std::numbers::inv_sqrtpi_v<real_t>;
28
29namespace toSI
30{
31constexpr real_t temperature = 1e3_r / (6.02214129_r * 1.380649_r);
32constexpr real_t energy = 1e3_r / 6.02214129e23_r;
33} // namespace toSI
34} // namespace mrmd
constexpr real_t temperature
Definition constants.hpp:31
constexpr real_t energy
Definition constants.hpp:32
Definition BerendsenBarostat.cpp:18
constexpr auto inv_sqrtpi
Definition constants.hpp:27
constexpr auto pi
Definition constants.hpp:26
static constexpr int DIMENSIONS
number of spatial dimensions
Definition constants.hpp:24
double real_t
Definition datatypes.hpp:99