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2015-3 Schrodinger Python API
Package schrodinger :: Package protein :: Module _reliability :: Class RealSpaceFit
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Class RealSpaceFit

Instance Methods [hide private]
 
__init__(self, ct, iatom_list, diffraction='none', density_map='none')
Create a RealSpaceFit instance and calculate rscc for the atom_list.
float
calculate_fit(self, ct, iatom_list)
Calculate the correlation coefficient for the atom_list from the density map
string
calc_map(self, ct, diffraction, iatom_list)
Run Prime to calculate the density map
Method Details [hide private]

__init__(self, ct, iatom_list, diffraction='none', density_map='none')
(Constructor)

 

Create a RealSpaceFit instance and calculate rscc for the atom_list.

Parameters:
  • ct (Structure) - The structure this Report operates on
  • atom_list (iatom) - a list of atom indices
  • diffraction (string) - the diffraction data file
  • density_map (string) - the density map file

calculate_fit(self, ct, iatom_list)

 

Calculate the correlation coefficient for the atom_list from the density map

Parameters:
  • ct (Structure) - The structure this Report operates on
  • atom_list (iatom) - a list of atom indices
Returns: float
the correlation coefficient

calc_map(self, ct, diffraction, iatom_list)

 

Run Prime to calculate the density map

Parameters:
  • ct (Structure) - The structure this Report operates on
  • diffraction (string) - the diffraction data file
  • atom_list (iatom) - a list of atom indices
Returns: string
the density map file

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2015-3 Schrodinger Python API
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