MADNESS 0.10.1
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#include <molecularmask.h>
Public Member Functions | |
MolecularMaskBase (double sigma, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords) | |
std::vector< madness::Vector< double, 3 > > | special_points () const |
Protected Member Functions | |
double | atomic_cmask (const madness::coord_3d &r, unsigned int i) const |
double | atomic_mask (const madness::coord_3d &r, unsigned int i) const |
double | cmask (double s) const |
double | dmask (double s) const |
madness::coord_3d | grad_atomic_mask (const madness::coord_3d &r, unsigned int i) const |
madness::coord_3d | grad_sdf (const madness::coord_3d &r, const madness::coord_3d ¢er) const |
madness::coord_3d | gradient (const madness::coord_3d &r) const |
double | mask (double s) const |
double | sdf (const madness::coord_3d &r, const madness::coord_3d ¢er, double R) const |
Protected Attributes | |
const std::vector< madness::coord_3d > | atomic_coords |
const std::vector< double > | atomic_radii |
const int | natom |
const double | sigma |
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inline |
References atomic_coords, atomic_radii, and MADNESS_ASSERT.
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inlineprotected |
References atomic_coords, atomic_radii, cmask(), sdf(), and sigma.
Referenced by gradient(), MolecularVolumeMask::operator()(), and MolecularVolumeComplementMask::operator()().
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inlineprotected |
References atomic_coords, atomic_radii, mask, sdf(), and sigma.
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inlineprotected |
References mask.
Referenced by atomic_cmask().
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inlineprotected |
References madness::constants::pi.
Referenced by grad_atomic_mask().
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inlineprotected |
References atomic_coords, atomic_radii, dmask(), grad_sdf(), sdf(), and sigma.
Referenced by gradient().
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inlineprotected |
References distance().
Referenced by grad_atomic_mask().
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inlineprotected |
References atomic_cmask(), e(), grad_atomic_mask(), m, and natom.
Referenced by MolecularSurface::operator()(), and MolecularVolumeMaskGrad::operator()().
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inlineprotected |
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inlineprotected |
References distance(), and R.
Referenced by atomic_cmask(), atomic_mask(), and grad_atomic_mask().
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inline |
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protected |
Referenced by MolecularMaskBase(), atomic_cmask(), atomic_mask(), grad_atomic_mask(), and special_points().
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Referenced by MolecularMaskBase(), atomic_cmask(), atomic_mask(), grad_atomic_mask(), and special_points().
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protected |
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Referenced by atomic_cmask(), atomic_mask(), and grad_atomic_mask().