aesop.py 文件源码

def run(self):
        """Summary
        Perform a compuational alanine scan on the initialized Alascan class.

        Returns
        -------
        None
            Outputs text to STDOUT when run is complete, will be made optional
            in the future.
        """
        start = ti.default_timer()
        self.logs = []
        self.genTruncatedPQR()
        self.calcAPBS()
        self.calcCoulomb()
        self.status = 1
        stop = ti.default_timer()
        print '%s:\tAESOP alanine scan 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!'