asu_cache Class Template Reference

Asymmetric unit cache to facilitate speed optimizations. More...

#include <asu_cache.h>

List of all members.

Public Types
typedef direct_space_asu::asu_mappings < FloatType, IntShiftType >	asu_mappings_t
	Convenience typedef.
Public Member Functions
	asu_cache ()
	Default constructor. Some data members are not initialized!
	asu_cache (af::const_ref< scitbx::vec3< FloatType > > const &moved_sites_cart, asu_mappings_t const &asu_mappings, std::vector< bool > const &sym_active_flags, bool allocate_gradients)
	Support for bond_residual_sum and nonbonded_residual_sum functions.
void	add_gradients (af::ref< scitbx::vec3< double > > const &gradient_array, direct_space_asu::asu_mappings<> const &asu_mappings) const
	Support for bond_residual_sum and nonbonded_residual_sum functions.
Public Attributes
std::vector< scitbx::vec3 < FloatType > * >	sites
	Array of cartesian coordinates inside the asymmetric unit and the buffer region.
std::vector< scitbx::vec3 < FloatType > >	gradients
	Array of gradients.

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Detailed Description

template<typename FloatType = double, typename IntShiftType = int>
class cctbx::geometry_restraints::asu_cache< FloatType, IntShiftType >

Asymmetric unit cache to facilitate speed optimizations.

Not available in Python.

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

• cctbx/geometry_restraints/asu_cache.h