def set_metric(self,metric_type): metric_type = metric_type.upper() if (metric_type[:4] == 'RMSD'): self.metric = rmsd.rmsd() elif (metric_type[:4] == 'OGTO'): if len(metric_type) > 4 : sigma = float(metric_type[5:]) self.metric = ogto.ogto(sigma) else : self.metric = ogto.ogto() elif (metric_type[:4] == 'SOAP'): self.metric = soap.soap() else: print "!!! unknown metric type:",metric_type,"!!!" sys.exit() print "> metric type:",self.metric.tag() sys.stdout.flush()
""" import sys import math import os import numpy as np lib_path = os.path.abspath('..') sys.path.append(lib_path) import util import soap import rmsd import ogto ################################################################### d = soap.soap() g = rmsd.rmsd() o = ogto.ogto() c1 = [[1.1, 1, 1], [1, -1, -1], [-1, 1, -1], [-1, -1, 1]] c1 = [[2.2, 2, 2], [2, -2, -2], [-2, 2, -2], [-2, -2, 2]] c2 = [[1.1, 1.1, 1.1], [1.1, -1.1, -1.1], [-1.1, 1.1, -1.1], [-1.1, -1.1, 1.1]] #------------------------------- c1 = [[ 1.23, 1.43, 1.43], [ 1.43, -1.43, -1.43],
""" import sys import math import os import numpy as np lib_path = os.path.abspath('..') sys.path.append(lib_path) import util import soap import rmsd import ogto ################################################################### d = soap.soap() g = rmsd.rmsd() o = ogto.ogto() c1 = [[1.1, 1, 1], [1, -1, -1], [-1, 1, -1], [-1, -1, 1]] c1 = [[2.2, 2, 2], [2, -2, -2], [-2, 2, -2], [-2, -2, 2]] c2 = [[1.1, 1.1, 1.1], [1.1, -1.1, -1.1], [-1.1, 1.1, -1.1], [-1.1, -1.1, 1.1]] #------------------------------- c1 = [[1.23, 1.43, 1.43], [1.43, -1.43, -1.43], [-1.43, 1.41, -1.43], [-1.63, -1.43, 1.43]] c2 = [[1.43, 1.43, 1.45], [1.45, -1.43, -1.43], [-1.43, 1.43, -1.43], [-1.43, -1.53, 1.43]] #------------------------------- c1 = [[1.1, 1, 1], [1, -1, -1], [-1, 1, -1], [-2, -2, 2]] c2 = [[2.2, 2, 2], [2, -2, -2], [-2, 2, -2], [-4, -4, 4]] #------------------------------- eps = 1.e-4 #c1 = [[eps, eps, 0]] #c2 = [[eps, 2*eps, 0]]