PEATSA/Core/Programs.py
def mutantSolvationEnergies(self, mutantCollection, ligandFile, protonationStates={}):
	
		'''Calculates electrostatic solvation energies for all the mutant/ligand complexes
		
		Params:
			ligandFile: A ligand in mol2 format
			mutantCollection: A Core.Data.MutantCollection instance
		
		Returns:
			A matrix of results. The matrix columns are
			(MutationCode, Desolvation, Interaction, Protein Solvation, Water Solvation)'''
		
		rows = []
		mutations = mutantCollection.mutations()
		mutations = self.environment.splitArray(mutations) 
		for set in mutations:
			mutant = mutantCollection.fileForMutationSet(set)
			result = self.solvationEnergy(mutant, ligandFile, protonationStates)
			result.insert(0, "+".join(set.reducedMutationCodes(pdb=mutantCollection.pdb)))
			rows.append(result)
	
		rows = self.environment.combineArray(rows)
	
		return Matrix.PEATSAMatrix(rows=rows, headers=["Mutations", "Solvation W", "Solvation P+W", "P-L Interaction", "Delta Solvation"])
Calculates electrostatic solvation energies for all the mutant/ligand complexes
		
		Params:
			ligandFile: A ligand in mol2 format
			mutantCollection: A Core.Data.MutantCollection instance
		
		Returns:
			A matrix of results. The matrix columns are
			(MutationCode, Desolvation, Interaction, Protein Solvation, Water Solvation)
Calculates electrostatic solvation energies for all the mutant/ligand complexes
Calculates electrostatic solvation energies for all the mutant / ligand complexes
def mutantSolvationEnergies(self, mutantCollection, ligandFile, protonationStates={}):
		rows = []
		mutations = mutantCollection.mutations()
		mutations = self.environment.splitArray(mutations) 
		for set in mutations:
			mutant = mutantCollection.fileForMutationSet(set)
			result = self.solvationEnergy(mutant, ligandFile, protonationStates)
			result.insert(0, "+".join(set.reducedMutationCodes(pdb=mutantCollection.pdb)))
			rows.append(result)
		rows = self.environment.combineArray(rows)
		return Matrix.PEATSAMatrix(rows=rows, headers=["Mutations", "Solvation W", "Solvation P+W", "P-L Interaction", "Delta Solvation"])
def mutantSolvationEnergies ( self , mutantCollection , ligandFile , protonationStates = { } ) : rows = [ ] mutations = mutantCollection . mutations ( ) mutations = self . environment . splitArray ( mutations ) for set in mutations : mutant = mutantCollection . fileForMutationSet ( set ) result = self . solvationEnergy ( mutant , ligandFile , protonationStates ) result . insert ( 0 , "+" . join ( set . reducedMutationCodes ( pdb = mutantCollection . pdb ) ) ) rows . append ( result ) rows = self . environment . combineArray ( rows ) return Matrix . PEATSAMatrix ( rows = rows , headers = [ "Mutations" , "Solvation W" , "Solvation P+W" , "P-L Interaction" , "Delta Solvation" ] )
Calculates electrostatic solvation energies for all the mutant/ligand complexes
Calculates electrostatic solvation energies for all the mutant / ligand complexes
'''Calculates electrostatic solvation energies for all the mutant/ligand complexes
		
		Params:
			ligandFile: A ligand in mol2 format
			mutantCollection: A Core.Data.MutantCollection instance
		
		Returns:
			A matrix of results. The matrix columns are
			(MutationCode, Desolvation, Interaction, Protein Solvation, Water Solvation)'''
A matrix of results. The matrix columns are
(MutationCode, Desolvation, Interaction, Protein Solvation, Water Solvation)
A matrix of results . The matrix columns are ( MutationCode Desolvation Interaction Protein Solvation Water Solvation )
self
mutantCollection
A Core.Data.MutantCollection instance
A Core . Data . MutantCollection instance
ligandFile
A ligand in mol2 format
A ligand in mol2 format
protonationStates