#include <reciprocal_space_asu.h>
Public Member Functions | |
| asu () | |
| Default constructor. | |
| asu (sgtbx::space_group_type const &space_group_type) | |
| Initialization. | |
| const reference_asu * | reference () const |
| Access to the selected tabulated reference_asu. | |
| const char * | reference_as_string () const |
| Access to the string representation of the selected tabulated reference_asu. | |
| change_of_basis_op const & | cb_op () const |
| Access to the change-of-basis operator. | |
| bool | is_reference () const |
| Tests if the given asymmetric unit is one of the tabulated units. | |
| bool | is_inside (miller::index<> const &miller_index) const |
| Tests if the given Miller index is in the asymmetric unit. | |
| int | which (miller::index<> const &miller_index, miller::index<> const &minus_miller_index) const |
| Tests Friedel pair. | |
| int | which (miller::index<> const &miller_index) const |
| Tests Friedel pair. | |
class reference_reciprocal_space_asu implements 12 contiguous reciprocal space asymmetric units that cover the 230 reference settings. The algorithm for the determination of the space group type (class space_group_type) is used to derive a change-of-basis matrix for the transformation of the tabulated asymmetric units. In this way a contiguous asymmetric unit is available for any arbitrary setting.
Python binding: reciprocal_space_asu
| asu | ( | ) | [inline] |
Default constructor.
Default-constructed instances will throw exceptions if some of the member functions are used.
| asu | ( | sgtbx::space_group_type const & | space_group_type | ) |
Initialization.
Based on the space group number (space_group_type::number()), the Laue group class is derived which is in turn used to select the corresponding tabulated reference_asu.
| const reference_asu* reference | ( | ) | const [inline] |
Access to the selected tabulated reference_asu.
Not available in Python.
| const char* reference_as_string | ( | ) | const [inline] |
Access to the string representation of the selected tabulated reference_asu.
Equivalent to: reference().as_string()
References reference_asu::as_string().
| change_of_basis_op const& cb_op | ( | ) | const [inline] |
Access to the change-of-basis operator.
This operator is a copy of space_group_type.cb_op() as passed to the constructor.
| bool is_reference | ( | ) | const [inline] |
Tests if the given asymmetric unit is one of the tabulated units.
This test is equivalent to the test cb_op().is_identity_op(). If this is the case, some optimizations are used.
| bool is_inside | ( | miller::index<> const & | miller_index | ) | const [inline] |
Tests if the given Miller index is in the asymmetric unit.
The change-of-basis matrix is used to transform the Miller index (miller_index * cb_op().c_inv()). It is then tested if the result is in the tabulated reference asymmetric unit.
References change_of_basis_op::c_inv(), reference_asu::is_inside(), and rt_mx::r().
| int which | ( | miller::index<> const & | miller_index, | |
| miller::index<> const & | minus_miller_index | |||
| ) | const [inline] |
Tests Friedel pair.
Returns 1 if is_inside(miller_index), -1 if is_inside(minus_miller_index), 0 otherwise.
Not available in Python.
References change_of_basis_op::c_inv(), rt_mx::r(), and reference_asu::which().
Referenced by from_map::from_map().
| int which | ( | miller::index<> const & | miller_index | ) | const [inline] |
Tests Friedel pair.
Returns 1 if is_inside(miller_index), -1 if is_inside(-miller_index), 0 otherwise.
References change_of_basis_op::c_inv(), rt_mx::r(), and reference_asu::which().
1.5.6