Commit ddc80a51 by Mustafa Tekpinar

A small bug in gemme.py about user provided pdb files was corrected.

If the user does not provide a pdbfile and asks the program to calculate
structural-dynamical parameters like Bfactor, CV or DFI, the program will
give an error and quit. Before, there was not such a thing.
parent c04a6b44
......@@ -530,7 +530,7 @@ def doit(inAli,mutFile,retMet,bFile,fFile,n,N, jetfile, pdbfile, normWeightMode,
#If a real pdb file is given, calculate dfi for the residues.
if(((normWeightMode=='dfi') or (normWeightMode=='max-trace-dfi') or (normWeightMode=='max-dfi-trace'))):
if (pdbfile != None):
if (pdbfile == None):
print("ERROR: There is not any pdb file to calculate DFI.")
sys.exit(-1)
else:
......@@ -549,7 +549,7 @@ def doit(inAli,mutFile,retMet,bFile,fFile,n,N, jetfile, pdbfile, normWeightMode,
#If a real pdb file is given, calculate or get Bfactors for the residues.
if(((normWeightMode=='bfactor') or (normWeightMode=='max-trace-bfactor') or (normWeightMode=='max-bfactor-trace'))):
isCalc = False
if (pdbfile != None):
if (pdbfile == None):
print("ERROR: There is not any pdb file to calculate or get Bfactors!")
sys.exit(-1)
else:
......
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