aesop.py 文件源码

def run(self,
            center=False,
            superpose=False,
            esi=False,
            esd=True,
            selstr=None,
            idx=0,
            minim=False):
        start = ti.default_timer()
        self.logs = []
        if center:
            self.centerPDB()
        if self.minim or minim:
            self.minimPDB()
        if superpose:
            self.superposePDB()
        self.initializeGrid()
        self.genPQR()
        if selstr is not None:
            self.mutatePQR(selstr=selstr)
        if len(self.pdbfiles) == 1 and selstr is None:
            self.mutatePQR()
        self.genDX()
        if esd:
            self.calcESD()
        if esi:
            self.calcESI(idx=idx)
        stop = ti.default_timer()
        print '%s:\tAESOP electrostatic similarity comparison ' \
            'completed in %.2f seconds' % (self.jobname, stop - start)
        warn = self.checkwarnings()
        err = self.checkerrors()
        if warn != 0:
            print 'WARNINGS detected, please view log files!'
        if err != 0:
            print 'ERRORS detected, please view log files!'