Commit 7975f0c6 authored by Russell Luke's avatar Russell Luke
Browse files

added/moved DRpotein_demo.py to the TestSuite subfolder

parent 05bdbdf0
#Input, Output and Logfiles
import sys
sys.path.append("..")
problemName = '1PTQ'
inputFile = '../InputData/Protein/1PTQ.pdb' #in InputFiles directory
outputFile = '1PTQrecon.pdb'
#Parameters used by all variants of the algorithm
gapEps = 1e-5
maxIterations = 5000
P1Eps = 1e-12
P2Rank = 3
#Data simulation parameters
maxBondLength = 6
startingSeed = 2
replications = 1
from proxtoolbox.Problems import DRprotein
for rep in range(replications):
problem = DRprotein(problemName,startingSeed+rep)
problem.readInputFile(inputFile)
problem.addOutputFile(outputFile)
problem.setGapEps(gapEps)
problem.setMaxIterations(maxIterations)
problem.setP1Eps(P1Eps)
problem.setP2Rank(P2Rank)
problem.simulateNMR(maxBondLength)
problem.addAminoInfo()
problem.solve()
problem.printStats()
problem.savePDB()
#problem.saveJPG()
problem.show()
del problem
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