BTK_Internal Namespace Reference

Functions
template<typename InputIterator> void	get_surface_values (InputIterator first, InputIterator last, double &sasa, double &sasa_solvation_energy)
unsigned	overlap (const BTK::BTKVector &, const double &, const BTK::BTKVector &, const double &)
void	subtract_atomic_overlap (unsigned long mask[], const unsigned &overlap_index)
double	exposed_fraction (unsigned long mask[])
Variables
const int	WORDSIZE = sizeof(unsigned long)
const int	MASK_SIZE = 162
	actual number of bits used in mask
const int	MASK_BYTES = (MASK_SIZE-1)/8 + 1
	minimum number of bytes required for MASK_SIZE
const int	MASK_BITS = MASK_BYTES*8
	number of bits for MASK_BYTES
const int	MASK_WORDS = (MASK_BYTES-1)/WORDSIZE + 1
	minimum number of words required for MASK_BYTES
const int	D2_NUM = 100
	no of angle and dist bins used to create spherical masks
const int	NUMPHI = 64
const int	NUMTHETA = 64
const unsigned char	sasa_mask_lut [MASK_SIZE *D2_NUM *MASK_BYTES+WORDSIZE]
	spherical bitmasks used to determine atomic overlap
const unsigned char	sasa_angle_lut [NUMPHI *NUMTHETA]

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Function Documentation

double exposed_fraction (  unsigned long  mask[]  )

template<typename InputIterator> void BTK_Internal::get_surface_values (  InputIterator  first, InputIterator  last, double &  sasa, double &  sasa_solvation_energy )

1) calculates the surface area of each atom in sq. Angstroms 2) collects the sum over all atoms in the molecule to find the total surface area 3) collects a sum weighted by each atom's solvation parameter to calculate a solvation potential.

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unsigned BTK_Internal::overlap (  const BTK::BTKVector &  , const double &  , const BTK::BTKVector &  , const double &  )

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void subtract_atomic_overlap (  unsigned long  mask[], const unsigned &  overlap_index )

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Variable Documentation

const int BTK_Internal::D2_NUM = 100

no of angle and dist bins used to create spherical masks

const int BTK_Internal::MASK_BITS = MASK_BYTES*8

number of bits for MASK_BYTES

const int BTK_Internal::MASK_BYTES = (MASK_SIZE-1)/8 + 1

minimum number of bytes required for MASK_SIZE

const int BTK_Internal::MASK_SIZE = 162

actual number of bits used in mask

const int BTK_Internal::MASK_WORDS = (MASK_BYTES-1)/WORDSIZE + 1

minimum number of words required for MASK_BYTES

const int BTK_Internal::NUMPHI = 64

const int BTK_Internal::NUMTHETA = 64

const unsigned char BTK_Internal::sasa_angle_lut[NUMPHI*NUMTHETA]

const unsigned char BTK_Internal::sasa_mask_lut[MASK_SIZE*D2_NUM*MASK_BYTES+WORDSIZE]

spherical bitmasks used to determine atomic overlap

const int BTK_Internal::WORDSIZE = sizeof(unsigned long)

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