STORMM Source Documentation
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present_field.h
1// -*-c++-*-
2#ifndef STORMM_PRESENT_FIELD_H
3#define STORMM_PRESENT_FIELD_H
4
5#include <fstream>
6#include <iostream>
7#include <limits.h>
8#include "copyright.h"
9#include "Constants/behavior.h"
10#include "Constants/symbol_values.h"
11#include "DataTypes/common_types.h"
12#include "FileManagement/file_enumerators.h"
13#include "FileManagement/file_listing.h"
14#include "FileManagement/file_util.h"
15#include "Math/math_enumerators.h"
16#include "Math/rounding.h"
17#include "Math/tickcounter.h"
18#include "Parsing/polynumeric.h"
19#include "Structure/background_mesh.h"
20#include "Structure/mesh_mechanics.h"
21#include "Structure/mesh_parameters.h"
22#include "Structure/structure_enumerators.h"
23#include "Topology/atomgraph_abstracts.h"
24#include "Trajectory/coordinate_copy.h"
25#include "Trajectory/coordinateframe.h"
26#include "Trajectory/coordinate_series.h"
27#include "reporting_enumerators.h"
28#include "render_molecule.h"
29#include "render_options.h"
30#include "summary_file.h"
31
32namespace stormm {
33namespace review {
34
35using constants::ExceptionResponse;
36using diskutil::openOutputFile;
37using diskutil::PrintSituation;
38using diskutil::splitPath;
39using parse::findAlignmentWidth;
40using parse::intToString;
41using parse::NumberFormat;
42using parse::PolyNumeric;
43using parse::realToString;
44using stmath::LimitApproach;
45using stmath::nearestFactor;
46using stmath::primeFactors;
47using stmath::TickCounter;
48using structure::BackgroundMesh;
49using structure::BackgroundMeshReader;
50using structure::BoundaryCondition;
51using structure::getEnumerationName;
52using structure::interpolate;
53using structure::MeshFFKit;
54using structure::MeshFoundation;
55using structure::MeshParameters;
56using structure::MeshParamKit;
57using structure::NonbondedPotential;
58using structure::OffMeshProtocol;
59using symbols::angstrom_to_bohr;
60using topology::ChemicalDetailsKit;
61using topology::NonbondedKit;
62using trajectory::coordCopy;
63using trajectory::CoordinateFrame;
64using trajectory::CoordinateFrameReader;
65using trajectory::CoordinateSeries;
66
69constexpr int default_scene_decimal_places = 5;
70constexpr char default_border_path_var[] = "border_path";
72
77std::string getSceneDataFileName(const std::string &scene_file);
78
96std::string drawFieldBorders(const MeshParameters &mps, const RenderOptions &ropt,
97 GridFileSyntax syntax,
98 const std::string &path_name = std::string(default_border_path_var));
99
100void drawFieldBorders(std::ofstream *foutp, const MeshParameters &mps, const RenderOptions &ropt,
101 GridFileSyntax syntax,
102 const std::string &path_name = std::string(default_border_path_var));
104
127template <typename T>
128void printToFile(const BackgroundMesh<T> &bgm, const MeshParameters &mps,
129 const std::string &file_name, PrintSituation expectation, GridFileSyntax syntax,
130 const RenderOptions &ropt = RenderOptions(), int decimal_places = 5,
131 ExceptionResponse policy = ExceptionResponse::WARN);
132
133template <typename T>
134void printToFile(const BackgroundMesh<T> &bgm, const std::string &file_name,
135 PrintSituation expectation, GridFileSyntax syntax,
136 const RenderOptions &ropt = RenderOptions(), int decimal_places = 5,
137 ExceptionResponse policy = ExceptionResponse::WARN);
139
140} // namespace review
141} // namespace stormm
142
143#include "present_field.tpp"
144
145#endif
Definition render_options.h:48
A workspace for constructing a pure potential mesh based on the frozen atoms of a large molecule....
Definition background_mesh.h:195
Encode the critical dimensions of a regular, rectilinear mesh. The locations of mesh points as well a...
Definition mesh_parameters.h:121