13#ifndef included_MPQC_Chemistry_Molecule_Impl_hh
14#define included_MPQC_Chemistry_Molecule_Impl_hh
16#ifndef included_sidl_cxx_hh
19#ifndef included_MPQC_Chemistry_Molecule_IOR_h
20#include "MPQC_Chemistry_Molecule_IOR.h"
25#ifndef included_MPQC_Chemistry_Molecule_hh
26#include "MPQC_Chemistry_Molecule.hh"
28#ifndef included_Physics_PointGroup_hh
29#include "Physics_PointGroup.hh"
31#ifndef included_Physics_Units_hh
32#include "Physics_Units.hh"
34#ifndef included_sidl_BaseInterface_hh
35#include "sidl_BaseInterface.hh"
37#ifndef included_sidl_ClassInfo_hh
38#include "sidl_ClassInfo.hh"
40#ifndef included_gov_cca_Services_hh
41#include "gov_cca_Services.hh"
46#include <chemistry/molecule/molecule.h>
74 Chemistry_Molecule self;
90 self(s,
true) { _ctor(); }
124 ::gov::cca::Services services
167 int64_t atomic_number
227 const ::std::
string& label
235 ::Physics::PointGroup
241 ::sidl::array<
double>
249 ::sidl::array<
double> x
Symbol "MPQC.Chemistry_Molecule" (version 0.2)
Definition MPQC_Chemistry_Molecule_Impl.hh:69
void set_net_charge(double charge)
user defined non-static method.
void initialize(int32_t natom)
user defined non-static method.
::std::string get_atomic_label(int64_t atomnum)
user defined non-static method.
int64_t get_n_atom()
user defined non-static method.
::sidl::array< double > get_coor()
user defined non-static method.
::Physics::PointGroup get_symmetry()
user defined non-static method.
void initialize_pointer(void *ptr)
user defined non-static method.
void set_atomic_label(int64_t atomnum, const ::std::string &label)
user defined non-static method.
double get_net_charge()
user defined non-static method.
double get_cart_coor(int64_t atomnum, int32_t xyz)
user defined non-static method.
::Physics::Units get_units()
user defined non-static method.
void set_atomic_number(int64_t atomnum, int64_t atomic_number)
user defined non-static method.
void set_cart_coor(int64_t atomnum, int32_t xyz, double val)
user defined non-static method.
void set_coor(::sidl::array< double > x)
user defined non-static method.
void setServices(::gov::cca::Services services)
Obtain Services handle, through which the component communicates with the framework.
int64_t get_atomic_number(int64_t atomnum)
user defined non-static method.
A template class that maintains references counts.
Definition ref.h:332