MRMD 0.4.0
Multi Resolution Molecular Dynamics
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GhostExchange.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 "data/Atoms.hpp"
18#include "data/Subdomain.hpp"
19#include "datatypes.hpp"
20#include "util/Kokkos_grow.hpp"
21
22namespace mrmd
23{
24namespace communication
25{
26namespace impl
27{
29{
30private:
34 Kokkos::View<idx_t* [2]> atomsToCommunicateAll_;
35
37 Kokkos::View<idx_t[2]> numberOfAtomsToCommunicate_;
38
40 IndexView correspondingRealAtom_;
41
42public:
44 const data::Subdomain& subdomain,
45 const AXIS& axis);
46
48
50
51 GhostExchange(const idx_t& initialSize = 100);
52};
53
54} // namespace impl
55} // namespace communication
56} // namespace mrmd
Definition GhostExchange.hpp:29
IndexView createGhostAtomsXYZ(data::Atoms &atoms, const data::Subdomain &subdomain)
Definition GhostExchange.cpp:171
void resetCorrespondingRealAtoms(data::Atoms &atoms)
Definition GhostExchange.cpp:183
IndexView createGhostAtoms(data::Atoms &atoms, const data::Subdomain &subdomain, const AXIS &axis)
Definition GhostExchange.cpp:59
Data structure for storing information about atoms on the host and the device.
Definition Atoms.hpp:35
Definition BerendsenBarostat.cpp:18
AXIS
Definition datatypes.hpp:141
int64_t idx_t
Definition datatypes.hpp:91
Kokkos::View< idx_t * > IndexView
Definition datatypes.hpp:153
|X|O|OOOOOOOOOO |X|O|OOOOOOOOOO |X|O+-------— <– minInnerCorner |X|OOOOOOOOOOOO |X+---------— <– minC...
Definition Subdomain.hpp:38