本文整理汇总了Python中Analysis.chains_to_xyz方法的典型用法代码示例。如果您正苦于以下问题：Python Analysis.chains_to_xyz方法的具体用法？Python Analysis.chains_to_xyz怎么用？Python Analysis.chains_to_xyz使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Analysis的用法示例。
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示例1: len
# 需要导入模块: import Analysis [as 别名]
# 或者: from Analysis import chains_to_xyz [as 别名]
import TrialMoves as TM
import Analysis as an
if __name__=='__main__':
(lattice,graft_points,chains) = init.initialize_lattice((200,200,20),200,16,[2,3],20)
#previously 779
print len(graft_points)
count = 0
n = sys.argv[1]
alph = sys.argv[2]
#n = 5
#alph = 'f'
an.chains_to_xyz(chains, 'InitDual_'+str(n)+alph, lattice)
for i in range(0,int(n)):
rando = rnd.uniform(0,1)
if rando>.66:
(lattice, chains,total_energy, acc) = TM.cbmc(lattice,chains)
print "CBMC"
elif rando > .33:
(lattice, chains, total_energy, acc) = TM.take_empty(lattice, chains, graft_points)
print "Empty"
else:
(lattice, chains, total_energy, acc) = TM.swap(lattice, chains)
print "SWAP"
an.store_energies(total_energy, n, alph)
# Should add matrices for chemical moeity and identity in here