MPQC 2.3.1

MPQC::Chemistry_Molecule_impl Class Reference

Symbol "MPQC.Chemistry_Molecule" (version 0.2) More...

#include <MPQC_Chemistry_Molecule_Impl.hh>

List of all members.

Public Member Functions

 Chemistry_Molecule_impl (struct MPQC_Chemistry_Molecule__object *s)
void _ctor ()
void _dtor ()
void initialize_pointer (void *ptr) throw ()
 user defined non-static method.
void setServices (::gov::cca::Services services) throw ()
 Obtain Services handle, through which the component communicates with the framework.
void initialize (int32_t natom) throw ()
 user defined non-static method.
::Physics::Units get_units () throw ()
 user defined non-static method.
int64_t get_n_atom () throw ()
 user defined non-static method.
int64_t get_atomic_number (int64_t atomnum) throw ()
 user defined non-static method.
void set_atomic_number (int64_t atomnum, int64_t atomic_number) throw ()
 user defined non-static method.
double get_net_charge () throw ()
 user defined non-static method.
void set_net_charge (double charge) throw ()
 user defined non-static method.
double get_cart_coor (int64_t atomnum, int32_t xyz) throw ()
 user defined non-static method.
void set_cart_coor (int64_t atomnum, int32_t xyz, double val) throw ()
 user defined non-static method.
::std::string get_atomic_label (int64_t atomnum) throw ()
 user defined non-static method.
void set_atomic_label (int64_t atomnum, const ::std::string &label) throw ()
 user defined non-static method.
::Physics::PointGroup get_symmetry () throw ()
 user defined non-static method.
::sidl::array< double > get_coor () throw ()
 user defined non-static method.
void set_coor (::sidl::array< double > x) throw ()
 user defined non-static method.

Detailed Description

Symbol "MPQC.Chemistry_Molecule" (version 0.2)

Chemistry_Molecule_impl implements a class interface for molecule data.

This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.


Member Function Documentation

void MPQC::Chemistry_Molecule_impl::setServices ( ::gov::cca::Services  services) throw ()

Obtain Services handle, through which the component communicates with the framework.

This is the one method that every CCA Component must implement. The component will be called with a nil/null Services pointer when it is to shut itself down.


The documentation for this class was generated from the following file:

Generated at Thu Feb 10 2011 13:20:25 for MPQC 2.3.1 using the documentation package Doxygen 1.7.3.