本文整理汇总了Python中restraints.EDrestraint.makeEDrestraintFromMTZ方法的典型用法代码示例。如果您正苦于以下问题：Python EDrestraint.makeEDrestraintFromMTZ方法的具体用法？Python EDrestraint.makeEDrestraintFromMTZ怎么用？Python EDrestraint.makeEDrestraintFromMTZ使用的例子？那么, 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restraints.EDrestraint的用法示例。
在下文中一共展示了EDrestraint.makeEDrestraintFromMTZ方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: generateMTZ
# 需要导入模块: from restraints import EDrestraint [as 别名]
# 或者: from restraints.EDrestraint import makeEDrestraintFromMTZ [as 别名]
def generateMTZ(s, blist, aiSC) :
xrlist, optional = [], []
for b in blist :
bop = b.getOP()
edrIP = []
for i in range(bop.size()) :
if aiSC[bop[i]] != -1 : edrIP.append(bop[i])
if len(edrIP) > 0 :
xrlist.append( EDrestraint.makeEDrestraintFromMTZ(VecInt(edrIP), "EDrestraint on o/p of %s" % b.name(), \
s.mtzfn, s.folabel, s.fclabel, s.philabel, s.maptype, s.min, s.max, s.mean) )
if not "LigandBuilder" in b.name() : optional.append(len(xrlist)-1)
return xrlist, optional示例2: score
# 需要导入模块: from restraints import EDrestraint [as 别名]
# 或者: from restraints.EDrestraint import makeEDrestraintFromMTZ [as 别名]
def score(s, crdlist, pis=None) :
crdlist1 = VecVecFloat(crdlist)
#print "-----------------------------------"
#for ci in range(crdlist1.size()) :
# print crdlist1[ci][0] , crdlist1[ci][0] , crdlist1[ci][0]
if not pis : pis = VecInt( range(crdlist1.size()) )
else : pis = VecInt( range(pis) )
if re.compile("\.map$").search(s.phasedmtz) :
er = EDrestraint.makeEDrestraintFromMap(pis, "Xranker", s.phasedmtz, s.esmin, s.esmax, s.esmax)
else :
er = EDrestraint.makeEDrestraintFromMTZ(pis, "Xranker", s.phasedmtz, s.fplabel, s.fclabel, s.philabel, s.maptype, s.esmin, s.esmax, s.esmax)
return -1*er.scoreAround(crdlist1)示例3: getTime
# 需要导入模块: from restraints import EDrestraint [as 别名]
# 或者: from restraints.EDrestraint import makeEDrestraintFromMTZ [as 别名]
def getTime(sf,pdb,sg):
a,b,c,alpha,beta,gamma = getCRYST(pdb)
cif2mtz(sf, "base.mtz", a, b, c, alpha, beta, gamma, sg)
uniqueify("base.mtz", "rfree.mtz")
sfall(pdb, "rfree.mtz", "phased.mtz")
xrayRestGen = []
prot = protein(pdb, read_hydrogens=0, read_waters=0, read_hets=0)
res, resids, resnums, resns, chids, inscodes, pts = prot2res.readProtRes(prot)
esmin, esmax, esmean, rcmult, xscoreCutoff = .000, 5., .0, 5, 0.9
pis = VecInt(resids.keys())
folabel="FP"
fclabel="FC"
philabel="PHIC"
maptype="2F1-F2"
if maptype == '2F1-F2' : maptype = 0
elif maptype == 'F1' : maptype = 1
else : print "unknown maptype ", maptype ; sys.exit(1)
er = EDrestraint.makeEDrestraintFromMTZ(pis, "EDrestraint", "phased.mtz", folabel, fclabel, philabel, maptype, esmin, esmax, esmean)
score = er.scoreAll(VecVecFloat(pts))
print score
sys.exit()