OpenMD 3.2
Molecular Dynamics in the Open
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BaseAccumulator.hpp
1/*
2 * Copyright (c) 2004-present, The University of Notre Dame. All rights
3 * reserved.
4 *
5 * Redistribution and use in source and binary forms, with or without
6 * modification, are permitted provided that the following conditions are met:
7 *
8 * 1. Redistributions of source code must retain the above copyright notice,
9 * this list of conditions and the following disclaimer.
10 *
11 * 2. Redistributions in binary form must reproduce the above copyright notice,
12 * this list of conditions and the following disclaimer in the documentation
13 * and/or other materials provided with the distribution.
14 *
15 * 3. Neither the name of the copyright holder nor the names of its
16 * contributors may be used to endorse or promote products derived from
17 * this software without specific prior written permission.
18 *
19 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
20 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
21 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
22 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
23 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
24 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
25 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
26 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
27 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
28 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
29 * POSSIBILITY OF SUCH DAMAGE.
30 *
31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the following paper when you publish your work:
33 *
34 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
35 *
36 * Good starting points for code and simulation methodology are:
37 *
38 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
39 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
40 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
41 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
42 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
43 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
44 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
45 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
46 */
47
48#ifndef OPENMD_UTILS_BASEACCUMULATOR_HPP
49#define OPENMD_UTILS_BASEACCUMULATOR_HPP
50
51#include <iostream>
52#include <string>
53#include <typeindex>
54#include <vector>
55
56#include "math/SquareMatrix3.hpp"
57#include "math/Vector3.hpp"
58#include "nonbonded/NonBondedInteraction.hpp"
59#include "utils/simError.h"
60
61namespace OpenMD::Utils {
62
63 enum class DataHandling { Average, Last, Max, Min, Total };
64 enum class ErrorHandling { CI95, StdDev, Variance };
65
66 class BaseAccumulator {
67 public:
68 virtual ~BaseAccumulator() = default;
69
70 // Each desired type must have a add() function defined here and a matching
71 // Accumulator specialization
72 virtual void add(RealType) = 0;
73 virtual void add(const std::vector<RealType>&) = 0;
74 virtual void add(const Vector3d&) = 0;
75 virtual void add(const potVec&) = 0;
76 virtual void add(const Mat3x3d&) = 0;
77
78 virtual std::type_index getType() const = 0;
79
80 virtual std::size_t getCount() const = 0;
81
82 virtual void writeData(
83 std::ostream& stream, const std::string& errorMessage,
84 DataHandling dataHandling = DataHandling::Average) const = 0;
85
86 virtual void writeErrorBars(
87 std::ostream& stream, const std::string& errorMessage,
88 ErrorHandling errorHandling = ErrorHandling::CI95) const = 0;
89
90 protected:
91 void accumulatorFunctionCallMismatch() const {
92 snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
93 "The accumulator used and the function called did not\n"
94 "\tmatch type parameters.");
95 painCave.isFatal = 1;
96 simError();
97 }
98 };
99} // namespace OpenMD::Utils
100
101#endif