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density.hpp
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1//-----------------------------------------------------------------------------------
2// d-SEAMS - Deferred Structural Elucidation Analysis for Molecular Simulations
3// SPDX-License-Identifier: MIT
4//-----------------------------------------------------------------------------------
5
6#ifndef SEAMS_DENSITY_H_
7#define SEAMS_DENSITY_H_
8
9#include <mol_sys.hpp>
10#include <site.hpp>
11
12#include <vector>
13
21
22namespace site {
23
24struct DensityZ {
25 std::vector<double> z;
26 std::vector<double> rho;
27 int type{0};
28};
29
31DensityZ densityZ(
32 const molSys::PointCloud<molSys::Point<double>, double> &yCloud, int typeI,
33 int nbin, int axis);
34
36DensityZ densityZ(
37 const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
38 const Table &table, Kind kind, int nbin, int axis);
39
40} // namespace site
41
42#endif // SEAMS_DENSITY_H_
mol_sys.hpp
The main molecular system handler.
site::densityZ
DensityZ densityZ(const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int typeI, int nbin, int axis)
Histogram Point::{x,y,z} for typeI (0 = every atom). axis is 0, 1, or 2.
site::Kind
Kind
Definition site.hpp:26
site.hpp
Per-atom site chemistry, separate from CHILL ice labels.
molSys::PointCloud
This contains a collection of points; contains information for a particular frame.
Definition mol_sys.hpp:173
molSys::Point
This contains per-particle information.
Definition mol_sys.hpp:152
site::DensityZ::type
int type
Number density in each slab.
Definition density.hpp:27
site::DensityZ::z
std::vector< double > z
Definition density.hpp:25
site::DensityZ::rho
std::vector< double > rho
Bin centres along the chosen axis.
Definition density.hpp:26