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#include "bind_nosh.hpp"
#include "bind_valist.hpp"
int parseInputFromString(NOsh *nosh, std::string str)
{
int ret, bufsize;
Vio *sock;
startVio();
VASSERT( bufsize <= VMAX_BUFSIZE );
sock = Vio_ctor("BUFF","ASC",VNULL,"0","r");
Vio_bufTake(sock, const_cast<char*>(str.c_str()), str.size());
ret = NOsh_parseInput(nosh, sock);
sock->VIObuffer = VNULL;
Vio_dtor(&sock);
return ret;
}
void bind_nosh(py::module& m)
{
m.def("getPotentials", &getPotentials<double>);
py::enum_<NOsh_MolFormat>(m, "NOsh_MolFormat").export_values();
py::enum_<NOsh_CalcType>(m, "NOsh_CalcType").export_values();
py::enum_<NOsh_ParmFormat>(m, "NOsh_ParmFormat").export_values();
py::enum_<NOsh_PrintType>(m, "NOsh_PrintType").export_values();
py::class_<NOsh_calc>(m, "NOsh_calc")
.def(py::init(
[] (NOsh_CalcType calcType)
{
return std::unique_ptr<NOsh_calc>(NOsh_calc_ctor(calcType));
}))
.def("NOsh_calc_mgparm_set",
[] (NOsh_calc& nosh, MGparm& mgparm)
{
nosh.mgparm = &mgparm;
})
.def("__del__",
[] (NOsh_calc* self)
{
NOsh_calc_dtor(&self);
})
.def_readwrite("mgparm", &NOsh_calc::mgparm)
.def_readwrite("femparm", &NOsh_calc::femparm)
.def_readwrite("bemparm", &NOsh_calc::bemparm)
.def_readwrite("geoflowparm", &NOsh_calc::geoflowparm)
.def_readwrite("pbamparm", &NOsh_calc::pbamparm)
.def_readwrite("pbsamparm", &NOsh_calc::pbsamparm)
.def_readwrite("pbeparm", &NOsh_calc::pbeparm)
.def_readwrite("apolparm", &sNOsh_calc::apolparm)
.def_readwrite("calctype", &sNOsh_calc::calctype);
py::class_<NOsh>(m, "NOsh")
.def(py::init<>())
.def("parseInputFromString",
[] (NOsh& self, std::string str) -> int
{
int ret, bufsize;
Vio *sock;
startVio();
VASSERT( bufsize <= VMAX_BUFSIZE );
sock = Vio_ctor("BUFF","ASC",VNULL,"0","r");
Vio_bufTake(sock, const_cast<char*>(str.c_str()), str.size());
ret = NOsh_parseInput(&self, sock);
sock->VIObuffer = VNULL;
Vio_dtor(&sock);
return ret;
})
.def("__del__",
[] (NOsh* self)
{
NOsh_dtor(&self);
})
.def("getMolpath" , [] (NOsh& thee, int imol)
{ return std::string(NOsh_getMolpath(&thee, imol)); })
.def("getDielXpath" , [] (NOsh& thee, int imap)
{ return std::string(NOsh_getDielXpath(&thee, imap)); })
.def("getDielYpath" , [] (NOsh& thee, int imap)
{ return std::string(NOsh_getDielYpath(&thee, imap)); })
.def("getDielZpath" , [] (NOsh& thee, int imap)
{ return std::string(NOsh_getDielZpath(&thee, imap)); })
.def("getKappapath" , [] (NOsh& thee, int imap)
{ return std::string(NOsh_getKappapath(&thee, imap)); })
.def("getPotpath" , [] (NOsh& thee, int imap)
{ return std::string(NOsh_getPotpath(&thee, imap)); })
.def("getChargepath" , [] (NOsh& thee, int imap)
{ return std::string(NOsh_getChargepath(&thee, imap)); })
.def("elecname" , [] (NOsh& thee, int ielec)
{ return std::string(NOsh_elecname(&thee, ielec)); })
.def("getDielfmt" , &NOsh_getDielfmt)
.def("getKappafmt" , &NOsh_getKappafmt)
.def("getPotfmt" , &NOsh_getPotfmt)
.def("getChargefmt" , &NOsh_getChargefmt)
.def("elec2calc" , &NOsh_elec2calc)
.def("apol2calc" , &NOsh_apol2calc)
.def("printNarg" , &NOsh_printNarg)
.def("printOp" , &NOsh_printOp)
.def("printCalc" , &NOsh_printCalc)
.def("getCalc" , &NOsh_getCalc)
.def("printWhat" , &NOsh_printWhat)
.def("parseInput" , &NOsh_parseInput)
.def("parseInputFile", &NOsh_parseInputFile)
// These two are wrappers to use std::vector for easier conversion
// between python lists and C arrays
.def("setupElecCalc" , [] (NOsh& thee, std::vector<Valist*> alist)
{
NOsh_setupElecCalc(&thee, alist.data());
})
.def("setupApolCalc" , [] (NOsh& thee, std::vector<Valist*> alist)
{
NOsh_setupApolCalc(&thee, alist.data());
});
}
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