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#pragma once
#include <string>
#include <vector>
#include <optional>
#include <stdexcept>
#include <pybind11/pybind11.h>
#include <pybind11/stl.h>
namespace py = pybind11;
#ifdef __GNUC__
#pragma GCC diagnostic ignored "-Wunused-function"
#endif
extern "C"
{
#include "apbscfg.h"
#include "routines.h"
#include "generic/nosh.h"
}
/**
* @file tools/python-pybind/bind_nosh.hpp
* @author Asher Mancinelli <asher.mancinelli@pnnl.gov>
* @brief Contains bindings for nosh-related functions.
*
* @note keep all implementations in the impl unless templated.
* @note contains bindings for nosh and all classes encapsulated by this struct
* within the source.
*
* @see src/generic/nosh.h:195
*/
/**
* @todo request help documenting
*/
template<typename T>
std::vector<T> getPotentials(NOsh *nosh, PBEparm *pbeparm, Vpmg *pmg, Valist *alist)
{
Vgrid *grid;
Vatom *atom;
int i, nx, ny, nz;
double hx, hy, hzed, xcent, ycent, zcent, xmin, ymin, zmin;
double value;
double *position;
std::vector<T> values;
nx = pmg->pmgp->nx;
ny = pmg->pmgp->ny;
nz = pmg->pmgp->nz;
hx = pmg->pmgp->hx;
hy = pmg->pmgp->hy;
hzed = pmg->pmgp->hzed;
xcent = pmg->pmgp->xcent;
ycent = pmg->pmgp->ycent;
zcent = pmg->pmgp->zcent;
xmin = xcent - 0.5*(nx-1)*hx;
ymin = ycent - 0.5*(ny-1)*hy;
zmin = zcent - 0.5*(nz-1)*hzed;
Vpmg_fillArray(pmg, pmg->rwork, VDT_POT, 0.0, pbeparm->pbetype, pbeparm);
grid = Vgrid_ctor(nx, ny, nz, hx, hy, hzed, xmin, ymin, zmin,
pmg->rwork);
for (i=0;i<Valist_getNumberAtoms(alist);i++){
atom = Valist_getAtom(alist, i);
position = Vatom_getPosition(atom);
Vgrid_value(grid, position, &value);
values[i] = value;
}
Vgrid_dtor(&grid);
return values;
}
/**
* @brief Perform binding to module
*/
void bind_nosh(py::module& m);
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