def getSasa(sel="sele", normalized=0, probeSize=1.4): name = "SASA %3.1f" % probeSize if (normalized): name = "normSASA %3.1f" % probeSize cmd.read_pdbstr( PythonMSL.getSasa(cmd.get_pdbstr(sel), normalized, probeSize), name)
def localSamplingBR( system="all", fragSel="sele and name CA", bbqTable="/home/dwkulp/software/msl/tables/PiscesBBQTable.txt", numResults=25): cmd.read_pdbstr( PythonMSL.localSamplingBR(cmd.get_pdbstr(system), cmd.get_pdbstr(fragSel), numResults), "fragmentsBR")
def localSamplingCCD( system="all", fragSel="sele and name CA", bbqTable="/export/home/brettth/projectsS/code/tree/mslib/trunk/tables/PiscesBBQTable.txt", angle=10, numResults=25): cmd.read_pdbstr( PythonMSL.localSamplingCCD(cmd.get_pdbstr(system), cmd.get_pdbstr(fragSel), numResults, angle, bbqTable), "fragmentsCCD")
def localSamplingPDB( system="all", fragSel="sele and name CA", fragDB="/var/lib/python-support/python2.6/pmg_tk/startup/lbbs/nr1000.fragdb", numRes=-1, rmsdTol=0.0, bbqTable="/var/lib/python-support/python2.6/pmg_tk/startup/lbbs/PiscesBBQTable.txt", numResults=25): cmd.read_pdbstr( PythonMSL.localSamplingPDB(cmd.get_pdbstr(system), cmd.get_pdbstr(fragSel), fragDB, numRes, rmsdTol, numResults, bbqTable), "fragmentsPDB")
def quench(sel="sele", rounds=10): cmd.read_pdbstr(PythonMSL.quickQuench(cmd.get_pdbstr(sel), rounds), "quench")
def getSasa(sel="sele",normalized=0,probeSize=1.4): name="SASA %3.1f" % probeSize if (normalized): name="normSASA %3.1f" % probeSize cmd.read_pdbstr(PythonMSL.getSasa(cmd.get_pdbstr(sel),normalized,probeSize),name)
def quench(sel="sele",rounds=10): cmd.read_pdbstr(PythonMSL.quickQuench(cmd.get_pdbstr(sel),rounds),"quench")
def localSamplingPDB(system="all",fragSel="sele and name CA",fragDB="/var/lib/python-support/python2.6/pmg_tk/startup/lbbs/nr1000.fragdb",numRes=-1, rmsdTol=0.0,bbqTable="/var/lib/python-support/python2.6/pmg_tk/startup/lbbs/PiscesBBQTable.txt",numResults=25): cmd.read_pdbstr(PythonMSL.localSamplingPDB(cmd.get_pdbstr(system),cmd.get_pdbstr(fragSel),fragDB,numRes,rmsdTol,numResults,bbqTable),"fragmentsPDB")
def localSamplingBR(system="all",fragSel="sele and name CA",bbqTable="/home/dwkulp/software/msl/tables/PiscesBBQTable.txt",numResults=25): cmd.read_pdbstr(PythonMSL.localSamplingBR(cmd.get_pdbstr(system),cmd.get_pdbstr(fragSel),numResults),"fragmentsBR")
def localSamplingCCD(system="all",fragSel="sele and name CA", bbqTable="/export/home/brettth/projectsS/code/tree/mslib/trunk/tables/PiscesBBQTable.txt",angle=10,numResults=25): cmd.read_pdbstr(PythonMSL.localSamplingCCD(cmd.get_pdbstr(system),cmd.get_pdbstr(fragSel),numResults,angle,bbqTable),"fragmentsCCD")