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#include "bind_vatom.hpp"
#include <cstdio>
#include <pybind11/stl.h>
#include <pybind11/numpy.h>
void bind_vatom(py::module& m)
{
py::class_<sVatom>(m, "Vatom")
.def(py::init<>())
.def("copyTo" , &Vatom_copyTo)
.def("copyFrom" , &Vatom_copyFrom)
.def_readwrite("radius" , &sVatom::radius)
.def_readwrite("charge" , &sVatom::charge)
.def_readwrite("partID" , &sVatom::partID)
.def_readwrite("epsilon" , &sVatom::epsilon)
.def_readwrite("id" , &sVatom::id)
.def_property("position",
[] (sVatom& self)
{
return std::vector<double>(self.position, self.position+3);
},
[] (sVatom& self, py::array_t<double> other)
{
py::buffer_info buf = other.request();
assert(buf.ndim == 1 && "Vatom::position is 1D!");
assert(other.size() == 3 && "Vatom::position has length 3!");
auto* ptr = static_cast<double*>(buf.ptr);
for(int i=0;i<3;i++) self.position[i] = ptr[i];
})
.def_property("atomName",
&Vatom_getAtomName,
[] (sVatom& self, std::string other)
{
for(int i=0;i<VMAX_RECLEN;i++)
{
if(other.c_str()[i]=='\0') break;
self.atomName[i] = other.c_str()[i];
}
})
.def_property("resName",
&Vatom_getResName,
[] (sVatom& self, std::string other)
{
for(int i=0;i<VMAX_RECLEN;i++)
{
if(other.c_str()[i]=='\0') break;
self.resName[i] = other.c_str()[i];
}
});
}
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