1207 lines
46 KiB
Python
1207 lines
46 KiB
Python
from __future__ import print_function
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import string
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import os
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import sys
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# ChemPy Simple Forcefield (CSFF) Generator Script
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#
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# A simplified force field based on Amber Parm99
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# ===================================================
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# This force field is designed to be used to answer
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# general questions about shape and size of small
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# conformationally constrained fragments and to
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# provide a means of shoe-horning random organic compounds
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# into the Amber force-field without much concern for
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# correctness. THESE PARAMETERS WILL *NOT* PRODUCE
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# REALISTIC RESULTS - SO BE JUDICIOUS WITH THEIR USE
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#
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# Right now I'm just trying to enumerate all of the
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# parameters we need to describe small molecules. Once
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# that is complete, I will work on making them more
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# consistent and realistic.
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#
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# A hydrogen
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# D2 bivalent carbon (nitrile, alkyne)
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# D3 trivalent carbon, nonaromatic
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# D4 tetravalent carbon
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# DA aromatic, non-junction carbon
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# DJ aromatic junction carbon
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# J1 monovalent nitrogen (also isocyanate hack)
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# J3 planer trivalent nitrogen
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# J4 tetrahedral (tri or tetravalent) nitrogen
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# JA planer aromatic nitrogen (divalent)
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# JN sp2 negatively anionic nitrogen (divalent)
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# Q1 carbonyl oxygen
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# Q2 ether oxygen
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# QA delocalized cationic oxygen
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# QN anionic oxygen or delocalized equivalent
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# R1 fluorine
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# R2 chlorine
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# R3 bromine
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# R4 iodine
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# T1 thiocarbonyl
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# T2 bivalent sulfer
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# TA delocalized sulfer in aromatic ring
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# T4 tetrahedral (tetravalent) sulfer
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def load(self,fname):
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f = open(fname)
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# skip
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l = f.readline()
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# read names & molecular weights
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self.type = []
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self.mw = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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a2 = string.strip(l[0:2])
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self.type.append(a2)
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if a2 not in self.mw:
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self.mw[a2] = []
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self.mw[a2].append([l[3:]])
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# skip 1
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l = f.readline()
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# read bonds
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self.bond = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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a5 = l[0:5]
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if a5[0:2]>a5[3:5]:
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a5 = a5[3:5]+'-'+a5[0:2]
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if a5 not in self.bond:
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self.bond[a5] = []
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self.bond[a5].append([l[5:]])
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# read angles
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self.angle = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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a5 = l[0:8]
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if a5[0:2]>a5[6:8]:
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a5 = a5[6:8]+'-'+a5[3:5]+'-'+a5[0:2]
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if a5 not in self.angle:
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self.angle[a5] = []
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self.angle[a5].append([l[8:]])
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# read torsion
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self.torsion = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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a5 = l[0:11]
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if a5 not in self.torsion:
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self.torsion[a5] = []
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self.torsion[a5].append([l[11:]])
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# read impropers
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self.improper = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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a5 = l[0:11]
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if a5 not in self.improper:
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self.improper[a5] = []
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self.improper[a5].append([l[11:]])
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# skip
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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# read vdw equivalents
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self.vdw_eq = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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a4 = string.strip(l[0:4])
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l = l[4:]
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while len(l):
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self.vdw_eq[string.strip(l[0:4])] = a4
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l = l[4:]
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# skip
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l = string.strip(f.readline())
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# read vdw parameters
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self.vdw = {}
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while 1:
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l = string.strip(f.readline())
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if not len(l): break
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l = ' ' + l
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a4 = string.strip(l[0:4])
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self.vdw[a4] = [float(l[4:20]),
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float(l[20:37]),
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string.strip(l[37:])]
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# read extra tinker information if present
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self.extra = {}
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while 1:
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l = f.readline()
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if not l: break
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if l[0:6] == 'TINKER':
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self.extra[string.strip(l[6:12])] = [
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int(l[12:18]),
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int(l[18:24])]
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class BlankObject:
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pass
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os.system("sed 's/CT/D4/g;s/C[DM]/D3/g;s/C[\*AKQRVW]/DA/g;"+
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"s/-C /-DJ/g;s/C -/DJ-/g;s/C[BCN]/DJ/g;s/C[ZY]/D2/g;"+
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"s/C[FX]/DA/g' parm_simple.inp > tmp1.dat")
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os.system("sed 's/N[3T]/J4/g;s/-N /-J3/g;s/N -/J3-/g;s/N\*/J3/g;"+
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"s/N[A2]/J3/g;s/N[BCX]/JA/g;s/NY/J1/g' tmp1.dat > tmp2.dat")
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os.system("sed 's/H[OWSAC123P45Z]/A /g;s/-H /-A /g;s/H -/A -/g' "+
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"tmp2.dat > tmp3.dat")
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os.system("sed 's/O2/QN/g;s/-O /-Q1/g;s/O -/Q1-/g;s/O[HSW]/Q2/g;' "+
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"tmp3.dat > tmp4.dat")
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os.system("sed 's/SO/T4/g;s/SX/TA/g;s/SH/T2/g;s/-S /-T2/g;s/S -/T2-/g;' "+
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"tmp4.dat > tmp5.dat")
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os.system("sed 's/-F /-R1/g;s/F -/R1-/g;s/-I /-R4/g;s/I -/R4-/g;"+
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"s/Cl/R2/g;s/Br/R3/g;' tmp5.dat > tmp6.dat")
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tmp = BlankObject()
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print("CSFF: Chemical Python Simplified Force Field by Warren L. DeLano")
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load(tmp,'tmp6.dat')
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kees = list(tmp.mw.keys())
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kees.sort()
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for a in kees:
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c = ''
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lst = ''
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for b in tmp.mw[a]:
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if lst!=b[0][0:8]:
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print("%s%-2s %s" %(c,a,b[0]))
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c = ' '
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lst = b[0][0:8]
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l = [
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'QA 16.00 0.434 delocalized, cationic oxygen',
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'T1 32.06 2.900 Thiocarbonyl',
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]
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for a in l:
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print(a)
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print()
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print("A J1 J2 J3 J4 JN Q1 Q2 QN")
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kees = list(tmp.bond.keys())
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kees.sort()
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for a in kees:
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if len(tmp.bond[a])==1:
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print("%-1s%s" %(a,tmp.bond[a][0][0]))
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else:
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f1 = 0.0
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f2 = 0.0
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c = 0
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for b in tmp.bond[a]:
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f1 = f1 + float(b[0][0:9])
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f2 = f2 + float(b[0][9:18])
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c = c + 1
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f1 = f1 / c
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f2 = f2 / c
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print("%-1s%7.1f%9.3f combination of %d"%(a,f1,f2,c))
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# missing bond terms
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l = [
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'A -QN 434.0 1.010 INCORRECT HYDROGEN',
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'A -JN 434.0 1.010 INCORRECT HYDROGEN',
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'A -JA 434.0 1.010 WLD from A -J3',
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'D2-DJ 428.0 1.425 WLD from CA-D2',
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'D2-D3 450.0 1.331 WLD gross estimate',
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'D2-Q2 480.0 1.240 WLD from D3-Q2',
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'D2-J3 428.0 1.425 WLD from CA-D2',
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'D2-JA 428.0 1.425 WLD from CA-D2',
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'D2-T2 375.0 1.750 WLD gross estimate',
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'D2-R1 386.0 1.359 WLD from DA-R1',
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'D2-R2 310.0 1.724 WLD from DJ-R2',
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'D2-R3 172.0 1.890 WLD from DJ-R3',
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'D2-R4 171.0 2.075 WLD from DJ-R4',
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'D3-J1 450.0 1.300 WLD gross estimate',
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'D3-JA 448.0 1.365 WLD from D3-J3',
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'D3-Q1 570.0 1.229 WLD from DJ-Q1',
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'D3-R1 386.0 1.359 WLD from DA-R1',
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'D3-R2 310.0 1.724 WLD from DJ-R2',
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'D3-R3 172.0 1.890 WLD from DJ-R3',
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'D3-R4 171.0 2.075 WLD from DJ-R4',
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'D3-T2 367.0 1.715 WLD from DA-T2',
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'D3-TA 367.0 1.715 WLD from DA-T2',
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'D3-T4 427.0 1.761 WLD from DA-T4',
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'D4-JA 337.0 1.463 WLD from CT-N2',
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'D4-TA 232.0 1.810 WLD from D4-T2',
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'D4-T4 232.0 1.810 WLD from D4-T2',
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'DA-QA 400.0 1.292 WLD, gross estimate',
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'DJ-QA 400.0 1.292 WLD, gross estimate',
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'DJ-T1 500.0 1.629 WLD gross estimate',
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'DJ-R1 386.0 1.359 WLD from DA-R1',
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'DJ-R2 310.0 1.724 WLD from DJ-R2',
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'DJ-R3 172.0 1.890 WLD from DJ-R3',
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'DJ-R4 171.0 2.075 WLD from DJ-R4',
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'DJ-T4 427.0 1.761 WLD from DA-T4',
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'DJ-J4 448.0 1.365 WLD from D3-J3',
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'DJ-JN 448.0 1.365 WLD from D3-J3',
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'DJ-T2 367.0 1.715 WLD from DA-T2',
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'DJ-TA 327.0 1.740 WLD from DA-TA',
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'J3-JA 453.7 1.360 WLD gross estimate',
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'J3-J3 453.7 1.360 WLD gross estimate',
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'J3-J4 453.7 1.430 WLD gross estimate',
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'J3-JN 453.7 1.360 WLD gross estimate',
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'J3-Q2 453.7 1.400 WLD gross estimate',
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'J3-R2 310.0 1.650 WLD gross estimate',
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'J3-T4 327.0 1.740 WLD from DA-TA',
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'J3-TA 327.0 1.740 WLD from DA-TA',
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'JA-JA 453.7 1.360 WLD gross estimate',
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'JA-J1 448.0 1.365 WLD gross estimate (azide hack)',
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'JA-Q1 500.0 1.300 WLD gross estimate',
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'JA-QN 500.0 1.300 WLD gross estimate',
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'JA-Q2 453.7 1.370 WLD gross estimate',
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'JA-T2 427.0 1.680 WLD gross estimate',
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'JA-TA 427.0 1.600 WLD gross estimate',
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'JA-T4 427.0 1.680 WLD gross estimate',
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'J3-T2 230.0 1.615 WLD from J4-T4',
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'J3-QN 500.0 1.250 WLD gross estimate',
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'J4-QN 500.0 1.250 WLD gross estimate',
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'J4-R2 310.0 1.700 WLD gross estimate',
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'JN-T4 230.0 1.615 WLD from J4-T4',
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'R2-T2 310.0 2.100 WLD gross estimate',
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'Q2-Q2 453.7 1.370 WLD gross estimate',
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'Q2-T4 525.0 1.500 WLD gross estimate',
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'TA-TA 166.0 2.038 WLD from T2-T2',
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'TA-T4 166.0 2.038 WLD from T2-T2',
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'T2-T4 166.0 2.038 WLD from T2-T2',
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]
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for a in l:
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if a[0:5] in tmp.bond:
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sys.stderr.write("Duplicate bond: %s\n"%a)
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print(a)
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print()
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kees = list(tmp.angle.keys())
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kees.sort()
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for a in kees:
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if len(tmp.angle[a])==1:
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print("%-1s%s" %(a,tmp.angle[a][0][0]))
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else:
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f1 = 0.0
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f2 = 0.0
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c = 0
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for b in tmp.angle[a]:
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f1 = f1 + float(b[0][0:10])
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f2 = f2 + float(b[0][10:22])
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c = c + 1
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f1 = f1 / c
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f2 = f2 / c
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print("%-1s%8.1f%12.2f combination of %d"%(a,f1,f2,c))
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# missing angle terms
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l = [
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'A -QN-J3 50.0 109.50 INCORRECT HYDROGEN',
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'A -JN-J3 50.0 109.50 INCORRECT HYDROGEN',
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'A -D3-D2 50.0 119.10 WLD from A -D3-J3',
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'A -D3-J1 50.0 119.10 WLD from A -D3-J3',
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'A -D3-JA 50.0 119.10 WLD from A -D3-J3',
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'A -D3-R1 50.0 119.10 WLD from A -D3-J3',
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'A -D3-R2 50.0 119.10 WLD from A -D3-J3',
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'A -D3-R3 50.0 119.10 WLD from A -D3-J3',
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'A -D3-R4 50.0 119.10 WLD from A -D3-J3',
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'A -D3-T2 50.0 119.10 WLD from A -D3-J3',
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'A -D3-T4 50.0 119.10 WLD from A -D3-J3',
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'A -D4-JA 50.0 109.50 WLD from A -D4-J3',
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'A -D4-TA 50.0 109.50 WLD from A -D4-T2',
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'A -D4-R4 50.0 105.00 WLD gross estimate',
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'A -DA-Q2 45.0 120.15 WLD from A -DA-JA',
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'A -DA-D4 50.0 120.00 WLD from A -D3-D4',
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'A -DA-TA 35.0 122.60 WLD from A -DA-T2',
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'A -D4-T4 30.0 115.43 WLD from A- J4-T4',
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'A -DJ-A 50.0 119.10 WLD from A -D3-J3',
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'A -DJ-JA 50.0 120.00 WLD gross estimate',
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'A -DJ-T2 50.0 120.00 WLD gross estimate',
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'A -JA-DA 50.0 121.20 WLD from A -J3-D3',
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'A -JA-D3 50.0 121.20 WLD from A -J3-D3',
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'A -J3-D2 46.2 111.00 WLD gross estimate',
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'A -J3-JA 45.0 120.49 WLD from A -J3-DA',
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'A -J3-J3 45.0 120.49 WLD from A -J3-DA',
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'A -J3-J4 50.0 118.22 WLD from A -J3-D4',
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'A -J3-Q2 45.0 120.49 WLD from A -J3-DA',
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'A -J3-T2 45.0 120.49 WLD from A -J3-DA',
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'A -J3-T4 45.0 120.49 WLD from A -J3-DA',
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'A -J3-TA 45.0 120.49 WLD from A -J3-DA',
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'A -JA-DJ 47.9 120.70 WLD from A -J3-DJ',
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'A -JA-JA 47.9 120.70 WLD from A -J3-DJ',
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'A -JA-T4 47.9 120.70 WLD from A -J3-DJ',
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'A -J4-DJ 30.0 115.43 WLD from A -J4-T4',
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'A -J4-J3 30.0 115.43 WLD from A -J4-T4',
|
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'A -J4-QN 50.0 109.50 WLD from A -D4-J3',
|
|
'A -JN-DJ 30.0 115.43 WLD from A -J4-T4',
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'A -JN-T4 30.0 115.43 WLD from A -J4-T4',
|
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'A -Q2-D3 50.0 113.00 WLD from A -Q2-DA',
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'A -Q2-Q2 50.0 113.00 WLD from A -Q2-DA',
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|
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'A -T2-DJ 62.0 98.90 WLD from D4-T2-D4',
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|
'A -T2-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'A -T2-D3 62.0 98.90 WLD from D4-T2-D4',
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|
|
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'A -TA-DJ 62.0 98.90 WLD from DJ-T2-DJ',
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|
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'A -Q2-JA 50.0 113.50 WLD from A -Q2-DJ',
|
|
'A -Q2-T4 50.0 113.00 WLD from A -Q2-DJ',
|
|
'A -Q2-J3 50.0 109.50 WLD from A -Q2-DJ',
|
|
'A -DA-D3 46.2 120.76 WLD from A -DA-J3',
|
|
'A -T2-D2 43.0 96.00 WLD from A -T2-D4',
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'D2-D2-D2 70.0 180.00 WLD from DJ-D2-D2',
|
|
'D2-D2-R1 70.0 180.00 WLD from DJ-D2-D2',
|
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'D2-D2-R2 70.0 180.00 WLD from DJ-D2-D2',
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|
'D2-D2-R3 70.0 180.00 WLD from DJ-D2-D2',
|
|
'D2-D2-R4 70.0 180.00 WLD from DJ-D2-D2',
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|
'D2-D2-D3 70.0 180.00 WLD from DJ-D2-D2',
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|
'D2-D2-DJ 70.0 180.00 WLD from DJ-D2-D2',
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'D2-D2-Q2 70.0 180.00 WLD from DJ-D2-D2',
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|
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'D2-D3-D2 63.0 120.00 WLD from D3-D3-D3',
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'D2-D3-D3 63.0 120.00 WLD from D3-D3-D3',
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'D2-D3-D4 63.0 120.00 WLD from D3-D3-D3',
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|
'D2-D3-J3 63.0 120.00 WLD from D3-D3-D3',
|
|
'D2-D3-JA 63.0 120.00 WLD from D3-D3-D3',
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'D2-D4-DJ 40.0 111.00 WLD from D2-D4-DA',
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'D2-D4-D3 40.0 111.00 WLD from D2-D4-DA',
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|
'D2-D4-J3 40.0 111.00 WLD from D2-D4-DA',
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'D2-D4-JA 40.0 111.00 WLD from D2-D4-DA',
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|
'D2-D4-T2 80.0 111.20 WLD from DJ-J4-T4',
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|
'D2-D4-TA 80.0 111.20 WLD from DJ-J4-T4',
|
|
'D2-D4-T4 80.0 111.20 WLD from DJ-J4-T4',
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|
|
'D2-DJ-D3 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-DJ-D4 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-DJ-DA 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-DJ-DJ 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-DJ-JA 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-DJ-J3 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1',
|
|
'D2-DJ-Q2 80.0 125.30 WLD from D3-DJ-Q1',
|
|
'D2-DJ-QN 80.0 125.30 WLD from D3-DJ-Q1',
|
|
'D2-DJ-TA 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'D2-J3-DJ 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-J3-D3 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-JA-D3 70.0 126.55 WLD from D2-DA-DA',
|
|
'D2-JA-DJ 70.0 126.55 WLD from D2-DA-DA',
|
|
|
|
'D2-T2-D4 62.0 96.00 WLD gross estimate',
|
|
'D2-T2-DJ 80.0 90.10 WLD from DA-T2-DA',
|
|
'D2-Q2-D4 57.5 118.22 WLD from D4-Q2-DJ',
|
|
|
|
'D3-D2-D3 70.0 180.00 WLD from DJ-D2-D2',
|
|
'D3-D2-J1 70.0 180.00 WLD from DJ-D2-D2',
|
|
'D3-JA-J1 70.0 180.00 WLD from DJ-D2-D2',
|
|
'D3-J1-D2 70.0 180.00 WLD from DJ-D2-D2',
|
|
|
|
'D3-D3-R1 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-R2 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-R3 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-R4 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-T2 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-TA 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-T4 63.0 120.00 WLD from D3-D3-D3',
|
|
|
|
'D3-D3-J1 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-JA 63.0 120.00 WLD from D3-D3-D3',
|
|
'D3-D3-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'D3-D4-D3 50.0 109.50 WLD from J3-D4-J3',
|
|
'D3-D4-DJ 63.0 105.85 WLD from DJ-D4-J3',
|
|
'D3-D4-J3 50.0 109.50 WLD from J3-D4-J3',
|
|
'D3-D4-JA 50.0 109.50 WLD from J3-D4-J3',
|
|
'D3-D4-J4 50.0 109.50 WLD from J3-D4-J3',
|
|
'D3-D4-R1 50.0 114.00 WLD from D4-D4-DA',
|
|
'D3-D4-R2 50.0 114.00 WLD from D4-D4-DA',
|
|
'D3-D4-R3 50.0 114.00 WLD from D4-D4-DA',
|
|
'D3-D4-R4 50.0 114.00 WLD from D4-D4-DA',
|
|
'D3-D4-T2 80.0 111.20 WLD from DJ-J4-T4',
|
|
'D3-D4-TA 80.0 111.20 WLD from DJ-J4-T4',
|
|
'D3-D4-T4 80.0 111.20 WLD from DJ-J4-T4',
|
|
|
|
'D3-DJ-DJ 63.0 120.70 WLD from D3-D3-DJ',
|
|
'D3-DJ-Q2 63.0 120.00 WLD gross estimate',
|
|
'D3-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1',
|
|
|
|
'D3-J3-J3 70.0 120.00 WLD gross estimate',
|
|
'D3-J3-Q2 70.0 120.00 WLD gross estimate',
|
|
'D3-JA-Q2 70.0 117.80 WLD from DA-JA-DA',
|
|
'D3-JA-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'D3-JA-J3 70.0 117.80 WLD from DA-JA-DA',
|
|
'D3-JA-D3 70.0 117.80 WLD from DA-JA-DA',
|
|
'D3-JA-D4 70.0 117.80 WLD from DA-JA-DA',
|
|
'D3-JA-DJ 70.0 117.80 WLD from DA-JA-DA',
|
|
|
|
'D3-DA-DJ 68.8 118.12 WLD from DA-DA-J3',
|
|
'D3-DA-Q2 70.0 113.91 WLD from DA-DA-Q2',
|
|
|
|
'D3-DJ-D4 70.0 119.70 WLD from D4-D3-DJ',
|
|
'D3-DJ-D3 70.0 114.10 WLD from D3-DJ-J3',
|
|
'D3-DJ-JA 70.0 114.10 WLD from D3-DJ-J3',
|
|
'D3-DJ-JN 70.0 114.10 WLD from D3-DJ-J3',
|
|
'D3-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2',
|
|
'D3-DJ-T1 70.0 121.00 WLD gross estimate',
|
|
'D3-DJ-TA 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'D3-J3-D3 70.0 121.60 WLD from D3-J3-DJ',
|
|
'D3-J3-QN 70.0 121.60 WLD from D3-J3-DJ',
|
|
|
|
'D3-JA-T4 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'D3-Q2-DJ 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'D3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ',
|
|
|
|
'D3-T2-D3 80.0 90.10 WLD from DA-T2-DA',
|
|
'D3-T2-DJ 80.0 90.10 WLD from DA-T2-DA',
|
|
'D3-T2-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'D3-T2-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
'D3-T2-T4 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'D3-T4-D4 62.0 107.10 WLD from DJ-T4-J4',
|
|
'D3-T4-J4 62.0 107.10 WLD from DJ-T4-J4',
|
|
'D3-T4-JA 62.0 107.10 WLD from DJ-T4-J4',
|
|
'D3-T4-Q1 100.0 107.80 WLD from DA-T4-Q1',
|
|
'D3-T4-QN 100.0 107.80 WLD from DA-T4-QN',
|
|
|
|
'D3-TA-D3 62.0 98.90 WLD from D4-T2-D4',
|
|
'D3-TA-D4 62.0 98.90 WLD from D4-T2-D4',
|
|
'D3-TA-DJ 62.0 98.90 WLD from D4-T2-D4',
|
|
'D3-TA-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'D4-D3-D4 63.0 117.00 WLD from D4-DJ-D4',
|
|
'D4-D3-Q2 80.0 125.00 WLD from D3-D3-Q2',
|
|
'D4-D3-R1 80.0 125.00 WLD from D3-D3-Q2',
|
|
'D4-D3-R2 80.0 125.00 WLD from D3-D3-Q2',
|
|
'D4-D3-R3 80.0 125.00 WLD from D3-D3-Q2',
|
|
'D4-D3-R4 80.0 125.00 WLD from D3-D3-Q2',
|
|
'D4-D3-JA 70.0 119.70 WLD from D4-D3-DJ',
|
|
'D4-D3-DA 70.0 119.70 WLD from D4-D3-DJ',
|
|
'D4-D3-J3 70.0 119.70 WLD from D4-D3-DJ',
|
|
'D4-D3-T2 70.0 119.70 WLD from D4-D3-DJ',
|
|
'D4-D3-TA 70.0 119.70 WLD from D4-D3-DJ',
|
|
'D4-D3-T4 70.0 119.70 WLD from D4-D3-DJ',
|
|
|
|
'D4-D4-JA 72.5 110.02 WLD from D4-D4-J3',
|
|
'D4-D4-T4 50.0 121.20 WLD from D4-J4-T4',
|
|
'D4-D4-TA 50.0 121.20 WLD from D4-J4-T4',
|
|
|
|
'D4-DA-QA 70.0 117.50 WLD from DA-DA-JA',
|
|
'D4-DA-D4 70.0 117.50 WLD from DA-DA-JA',
|
|
|
|
'D4-DJ-DJ 70.0 122.50 WLD from D4-DA-DA',
|
|
'D4-DJ-JN 63.0 117.00 WLD from D4-DJ-D4',
|
|
'D4-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1',
|
|
'D4-DJ-R1 70.0 120.00 WLD from D4-DJ-DA',
|
|
'D4-DJ-R2 70.0 120.00 WLD from D4-DJ-DA',
|
|
'D4-DJ-R3 70.0 120.00 WLD from D4-DJ-DA',
|
|
'D4-DJ-R4 70.0 120.00 WLD from D4-DJ-DA',
|
|
'D4-DJ-T1 70.0 121.00 WLD gross estimate',
|
|
'D4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4',
|
|
|
|
'D4-J3-JA 65.0 123.97 WLD from D4-J3-DA',
|
|
'D4-J3-JA 65.0 123.97 WLD from D4-J3-DA',
|
|
'D4-J3-J3 70.0 120.00 WLD gross estimate',
|
|
'D4-J3-QN 66.0 121.06 WLD from D4-J3-DJ',
|
|
'D4-J3-Q2 66.0 121.06 WLD from D4-J3-DJ',
|
|
'D4-J3-T2 65.0 120.00 WLD gross estimate',
|
|
'D4-J3-T4 65.0 120.00 WLD gross estimate',
|
|
'D4-J3-TA 65.0 120.00 WLD gross estimate',
|
|
|
|
'D4-J4-QN 80.0 111.20 WLD from DJ-D4-J4',
|
|
'D4-J4-J3 80.0 111.20 WLD from DJ-D4-J4',
|
|
'D4-J4-DJ 80.0 111.20 WLD from DJ-D4-J4',
|
|
|
|
'D4-JA-DJ 70.0 120.00 WLD gross estimate',
|
|
'D4-JA-J3 70.0 120.00 WLD gross estimate',
|
|
'D4-JA-DA 70.0 120.00 WLD gross estimate',
|
|
'D4-JA-D4 70.0 120.00 WLD gross estimate',
|
|
'D4-JA-JA 70.0 120.00 WLD gross estimate',
|
|
'D4-JA-T4 70.0 120.00 WLD gross estimate',
|
|
|
|
|
|
'D4-Q2-DA 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'D4-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'D4-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'D4-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'D4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4',
|
|
|
|
'D4-T2-DJ 62.0 98.00 WLD gross estimate',
|
|
'D4-T2-D3 62.0 98.00 WLD gross estimate',
|
|
'D4-T2-J3 62.0 98.00 WLD gross estimate',
|
|
'D4-T2-JA 62.0 98.00 WLD gross estimate',
|
|
'D4-T2-T4 68.0 103.70 WLD from D4-T2-T2',
|
|
'D4-T4-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'D4-T4-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'D4-T4-DJ 62.0 107.10 WLD from DJ-T4-J4',
|
|
'D4-T4-D4 62.0 103.00 WLD gross estimate',
|
|
'D4-T4-DA 62.0 103.00 WLD gross estimate',
|
|
'D4-T4-J4 60.0 106.80 WLD gross estimate',
|
|
'D4-T4-Q1 100.0 107.10 WLD from J4-T4-Q1',
|
|
'D4-T4-Q2 60.0 107.10 WLD gross estimate',
|
|
'D4-T4-QN 60.0 107.10 WLD gross estimate',
|
|
|
|
'D4-TA-DJ 62.0 98.90 WLD from D4-T2-D4',
|
|
'D4-TA-DA 62.0 98.90 WLD from D4-T2-D4',
|
|
'D4-TA-T4 68.0 103.70 WLD from D4-T2-T2',
|
|
'D4-TA-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'DA-D3-J3 63.0 117.00 WLD from D3-D3-DA',
|
|
'DA-D3-DA 63.0 117.00 WLD from D3-D3-DA',
|
|
'DA-D3-DJ 63.0 117.00 WLD from D3-D3-DA',
|
|
'DA-D3-JA 63.0 117.00 WLD from D3-D3-DA',
|
|
|
|
'DA-D4-D3 63.0 105.85 WLD from DJ-D4-J3',
|
|
'DA-D4-DJ 63.0 105.85 WLD from DJ-D4-J3',
|
|
'DA-D4-T4 80.0 111.20 WLD from DJ-J4-T4',
|
|
'DA-D4-TA 80.0 111.20 WLD from DJ-J4-T4',
|
|
'DA-D4-JA 63.0 105.85 WLD from DJ-D4-J3',
|
|
|
|
'DA-DA-D3 68.8 118.12 WLD from DA-DA-J3',
|
|
'DA-DA-QA 70.0 117.50 WLD from DA-DA-JA',
|
|
|
|
'DA-DJ-QA 70.0 117.50 WLD from DA-DA-JA',
|
|
'DA-DJ-D3 63.0 120.70 WLD from D3-D3-DJ',
|
|
'DA-DJ-JN 63.0 120.70 WLD from D3-D3-DJ',
|
|
'DA-DJ-J4 70.0 120.00 WLD from DA-DA-J4',
|
|
'DA-DJ-R1 70.0 121.00 WLD from DA-DA-R1',
|
|
'DA-DJ-R2 70.0 119.40 WLD from DA-DA-R2',
|
|
'DA-DJ-R3 70.0 118.80 WLD from DA-DA-R3',
|
|
'DA-DJ-R4 70.0 118.80 WLD from DA-DA-R4',
|
|
'DA-DJ-T2 70.0 109.20 WLD from DA-DA-TA',
|
|
'DA-DJ-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
'DA-DJ-TA 70.0 109.20 WLD from DA-DA-TA',
|
|
|
|
'DA-JA-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-JA-J3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-JA-Q2 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-J3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-D3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-Q2 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-QN 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-R2 70.0 117.80 WLD from DA-JA-DA',
|
|
'DA-J3-T2 70.0 120.00 WLD from DA-DA-TA',
|
|
'DA-J3-T4 70.0 120.00 WLD from DA-DA-TA',
|
|
'DA-J3-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'DA-DJ-T1 70.0 121.00 WLD gross estimate',
|
|
|
|
'DA-JA-T2 70.0 120.00 WLD from DA-DA-TA',
|
|
'DA-JA-T4 70.0 120.00 WLD from DA-DA-TA',
|
|
'DA-JA-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'DA-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'DA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'DA-QA-DA 70.0 114.24 WLD from DA-JA-DA',
|
|
'DA-QA-DJ 70.0 114.24 WLD from DA-JA-DA',
|
|
'DA-Q2-T4 57.5 113.00 WLD gross estimate',
|
|
|
|
'DA-T4-DA 62.0 107.10 WLD from DJ-T4-J4',
|
|
'DA-T4-JA 62.0 107.10 WLD from DJ-T4-J4',
|
|
'DA-T4-JN 62.0 107.10 WLD from DJ-T4-J4',
|
|
'DA-T4-Q2 100.0 107.80 WLD from DA-T4-QN',
|
|
|
|
'DA-TA-JA 62.0 107.00 WLD gross estimate',
|
|
'DA-TA-J3 62.0 107.00 WLD gross estimate',
|
|
'DA-TA-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
'DA-TA-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'DA-TA-T4 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'DJ-D2-J1 70.0 180.00 WLD from DJ-D2-D2',
|
|
|
|
'DJ-D3-D2 63.0 119.20 WLD from DJ-DJ-DJ',
|
|
'DJ-D3-DJ 63.0 119.20 WLD from DJ-DJ-DJ',
|
|
'DJ-D3-JA 70.0 117.50 WLD from DA-DA-JA',
|
|
'DJ-D3-Q2 63.0 120.00 WLD from D3-D3-D3',
|
|
'DJ-D3-R1 63.0 120.00 WLD from D3-D3-D3',
|
|
'DJ-D3-R2 63.0 120.00 WLD from D3-D3-D3',
|
|
'DJ-D3-R3 63.0 120.00 WLD from D3-D3-D3',
|
|
'DJ-D3-R4 63.0 120.00 WLD from D3-D3-D3',
|
|
'DJ-D3-TA 70.0 120.00 WLD from DA-DA-T4',
|
|
'DJ-D3-T2 63.0 120.00 WLD from D3-D3-D3',
|
|
|
|
'DJ-D4-DJ 40.0 109.50 WLD from D4-D4-D4',
|
|
'DJ-D4-JA 63.0 105.85 WLD from DJ-D4-J3',
|
|
'DJ-D4-R1 50.0 114.00 WLD from D4-D4-DA',
|
|
'DJ-D4-R2 50.0 114.00 WLD from D4-D4-DA',
|
|
'DJ-D4-R3 50.0 114.00 WLD from D4-D4-DA',
|
|
'DJ-D4-R4 50.0 114.00 WLD from D4-D4-DA',
|
|
'DJ-D4-T2 80.0 111.20 WLD from DJ-J4-T4',
|
|
'DJ-D4-TA 63.0 111.00 WLD gross estimate',
|
|
'DJ-D4-T4 80.0 111.20 WLD from DJ-J4-T4',
|
|
|
|
'DJ-D3-J3 70.0 117.50 WLD from DA-DA-JA',
|
|
|
|
'DJ-DA-Q2 70.0 113.91 WLD from DA-DA-Q2',
|
|
'DJ-DA-QA 70.0 117.50 WLD from DA-DA-JA',
|
|
'DJ-DA-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
'DJ-DA-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'DJ-DJ-JN 70.0 120.00 WLD from D4-DJ-JA',
|
|
'DJ-DJ-J4 70.0 120.00 WLD from D4-DJ-JA',
|
|
'DJ-DJ-T1 63.0 120.00 WLD from D3-D3-D3',
|
|
'DJ-DJ-T2 70.0 120.00 WLD from DA-DA-T4',
|
|
'DJ-DJ-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
'DJ-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ',
|
|
'DJ-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2',
|
|
'DJ-DJ-QA 70.0 120.00 WLD from DA-DJ-Q2',
|
|
'DJ-DJ-R1 70.0 121.00 WLD from DA-DA-R1',
|
|
'DJ-DJ-R2 70.0 119.40 WLD from DA-DA-R2',
|
|
'DJ-DJ-R3 70.0 118.80 WLD from DA-DA-R3',
|
|
'DJ-DJ-R4 70.0 118.80 WLD from DA-DA-R4',
|
|
|
|
'DJ-J3-J4 70.0 121.20 WLD from D3-J3-D4',
|
|
'DJ-J3-JN 70.0 121.20 WLD from D3-J3-D4',
|
|
'DJ-J3-Q2 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-J3-R1 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-J3-R2 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-J3-R3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-J3-R4 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-J3-T4 70.0 121.20 WLD from D3-J3-D4',
|
|
|
|
'DJ-J4-T4 80.0 111.20 WLD from DJ-D4-J4',
|
|
|
|
'DJ-JA-DJ 70.0 123.20 WLD from DJ-J3-DJ',
|
|
'DJ-JA-J1 70.0 180.00 WLD from DJ-D2-D2',
|
|
'DJ-JA-J3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-JA-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-JA-Q2 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-JA-Q1 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-JA-TA 70.0 110.20 WLD from DJ-DA-T2',
|
|
'DJ-JA-T4 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'DJ-J3-J3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-J3-JA 70.0 120.00 WLD from DA-J3-DA',
|
|
'DJ-J3-QN 70.0 120.00 WLD from DA-DJ-Q2',
|
|
'DJ-J3-T2 65.0 120.00 WLD gross estimate',
|
|
'DJ-J3-TA 65.0 120.00 WLD gross estimate',
|
|
|
|
'DJ-J4-QN 80.0 111.20 WLD from DJ-D4-J4',
|
|
|
|
'DJ-JN-DJ 70.0 123.20 WLD from DJ-J3-DJ',
|
|
'DJ-JN-J3 70.0 123.20 WLD from DJ-J3-DJ',
|
|
'DJ-JN-T4 80.0 111.20 WLD from DJ-D4-J4',
|
|
|
|
'DJ-Q1-DJ 70.0 123.20 WLD from DJ-J3-DJ',
|
|
|
|
'DJ-Q2-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-Q2-J3 70.0 117.80 WLD from DA-JA-DA',
|
|
'DJ-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'DJ-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ',
|
|
|
|
'DJ-R4-DJ 50.0 120.00 WLD gross estimate',
|
|
|
|
'DJ-T2-DJ 80.0 90.10 WLD from DA-T2-DA',
|
|
'DJ-T2-J3 80.0 90.10 WLD from DA-T2-DA',
|
|
'DJ-T2-R2 62.0 96.00 WLD gross estimate',
|
|
'DJ-T2-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'DJ-T2-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'DJ-T4-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'DJ-T4-DJ 62.0 98.90 WLD from D4-T2-D4',
|
|
'DJ-T4-J3 62.0 107.10 WLD from DA-T4-J4',
|
|
'DJ-T4-J4 62.0 107.10 WLD from DA-T4-J4',
|
|
'DJ-T4-JA 62.0 107.10 WLD from DA-T4-J4',
|
|
'DJ-T4-JN 62.0 107.10 WLD from DA-T4-J4',
|
|
'DJ-T4-Q1 100.0 107.80 WLD from DA-T4-Q1',
|
|
'DJ-T4-QN 60.0 107.80 WLD gross estimate',
|
|
'DJ-T4-Q2 60.0 107.80 WLD gross estimates',
|
|
|
|
'DJ-TA-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
'DJ-TA-DJ 62.0 98.90 WLD from D4-T2-D4',
|
|
'DJ-TA-DA 62.0 98.90 WLD from D4-T2-D4',
|
|
'DJ-TA-J3 62.0 98.90 WLD from D4-T2-D4',
|
|
|
|
|
|
'J1-D2-J3 70.0 180.00 WLD from DJ-D2-D2',
|
|
'J1-D2-JA 70.0 180.00 WLD from DJ-D2-D2',
|
|
'J1-D2-T2 70.0 180.00 WLD from DJ-D2-D2',
|
|
|
|
|
|
'J3-D3-J3 63.0 117.00 WLD from D3-D3-DA',
|
|
'J3-D3-JA 70.0 113.13 WLD from J3-DJ-J3',
|
|
'J3-D3-JN 70.0 113.13 WLD from J3-DJ-J3',
|
|
'J3-D3-T2 70.0 123.20 WLD from J3-DA-T2',
|
|
'J3-D3-TA 63.0 120.00 WLD from D3-D3-D3',
|
|
'J3-D3-Q2 63.0 120.00 WLD from D3-D3-D3',
|
|
|
|
'J3-DA-TA 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DA-T4 70.0 122.40 WLD from J3-DJ-JA',
|
|
|
|
'J3-DJ-TA 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DJ-T2 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DJ-R1 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DJ-R2 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DJ-R3 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DJ-R4 70.0 122.40 WLD from J3-DJ-JA',
|
|
'J3-DJ-Q2 70.0 122.50 WLD from DA-DJ-Q2',
|
|
'J3-DJ-QN 70.0 122.50 WLD from DA-DJ-Q2',
|
|
'J3-DJ-T1 70.0 121.00 WLD gross estimate',
|
|
'J3-DJ-T2 70.0 123.20 WLD from J3-DA-T2',
|
|
'J3-DJ-JN 70.0 113.13 WLD from J3-DJ-J3',
|
|
|
|
'J3-D4-J4 50.0 109.50 WLD gross estimate',
|
|
'J3-D4-JA 50.0 109.50 WLD gross estimate',
|
|
'J3-D4-T4 80.0 111.20 WLD from DJ-J4-T4',
|
|
'J3-D4-TA 80.0 111.20 WLD from DJ-J4-T4',
|
|
'J3-T4-Q2 60.0 107.80 WLD gross estimates',
|
|
'J3-D4-R1 50.0 114.00 WLD from D4-D4-DA',
|
|
'J3-D4-R2 50.0 114.00 WLD from D4-D4-DA',
|
|
'J3-D4-R3 50.0 114.00 WLD from D4-D4-DA',
|
|
'J3-D4-R4 50.0 114.00 WLD from D4-D4-DA',
|
|
|
|
'J3-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ',
|
|
|
|
'J3-J3-QN 70.0 117.80 WLD from DA-JA-DA',
|
|
'J3-J3-JA 70.0 120.00 WLD gross estimate',
|
|
|
|
'J3-J4-T4 50.0 109.30 WLD from DA-D4-T2',
|
|
|
|
'J3-JA-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'J3-JA-Q1 70.0 117.80 WLD from DA-JA-DA',
|
|
'J3-JA-Q2 70.0 117.80 WLD from DA-JA-DA',
|
|
'J3-JA-QN 70.0 117.80 WLD from DA-JA-DA',
|
|
|
|
'J3-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'J3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'J3-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ',
|
|
|
|
'J3-T4-D4 70.0 109.50 WLD gross estimate',
|
|
'J3-T4-DA 70.0 109.50 WLD gross estimate',
|
|
'J3-T4-Q1 100.0 107.10 WLD from J4-T4-Q1',
|
|
|
|
'J4-D4-Q2 50.0 109.50 WLD from D4-D4-Q2',
|
|
'J4-DJ-JA 70.0 120.00 WLD gross estimate',
|
|
'J4-DJ-Q2 70.0 120.00 WLD gross estimate',
|
|
'J4-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ',
|
|
'J4-D4-T2 50.0 111.65 WLD from D4-D4-T2',
|
|
|
|
'J4-T4-Q2 60.0 107.10 WLD gross estimate',
|
|
'J4-T4-JA 60.0 107.10 WLD gross estimate',
|
|
|
|
'JA-D3-JA 70.0 113.13 WLD from J3-DJ-J3',
|
|
'JA-D3-Q2 80.0 125.00 WLD from D3-D3-Q2',
|
|
'JA-D3-T2 70.0 123.20 WLD from J3-DA-T2',
|
|
'JA-D3-TA 70.0 123.20 WLD from J3-DA-T2',
|
|
'JA-D3-R1 70.0 122.40 WLD from J3-DJ-JA',
|
|
'JA-D3-R2 70.0 122.40 WLD from J3-DJ-JA',
|
|
'JA-D3-R3 70.0 122.40 WLD from J3-DJ-JA',
|
|
'JA-D3-R4 70.0 122.40 WLD from J3-DJ-JA',
|
|
|
|
'JA-D4-TA 50.0 109.50 WLD gross estimate',
|
|
'JA-D4-JA 50.0 109.50 WLD gross estimate',
|
|
'JA-D4-Q2 50.0 109.50 WLD gross estimate',
|
|
|
|
'JA-DA-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'JA-DJ-JA 70.0 113.13 WLD from J3-DJ-J3',
|
|
'JA-DJ-JN 70.0 113.13 WLD from J3-DJ-J3',
|
|
'JA-DJ-Q2 70.0 113.13 WLD from J3-DJ-J3',
|
|
'JA-DJ-QN 70.0 113.13 WLD from J3-DJ-J3',
|
|
'JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2',
|
|
'JA-DJ-T1 70.0 180.00 WLD from DJ-D2-D2', # linear
|
|
'JA-DJ-T2 63.0 116.25 WLD from DA-DJ-DJ',
|
|
'JA-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ',
|
|
'JA-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ',
|
|
|
|
'JA-DJ-R1 70.0 121.00 WLD from DA-DA-R1',
|
|
'JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2',
|
|
'JA-DJ-R3 70.0 118.80 WLD from DA-DA-R3',
|
|
'JA-DJ-R4 70.0 118.80 WLD from DA-DA-R4',
|
|
|
|
'JA-J3-D3 63.3 122.80 WLD form DA-J3-DA',
|
|
'JA-J3-JA 63.3 122.80 WLD form DA-J3-DA',
|
|
'JA-J3-Q2 63.3 122.80 WLD form DA-J3-DA',
|
|
'JA-J3-QN 63.3 122.80 WLD form DA-J3-DA',
|
|
'JA-J3-R2 63.3 122.80 WLD form DA-J3-DA',
|
|
'JA-J3-T2 70.0 120.00 WLD from DA-DA-T4',
|
|
'JA-J3-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'JA-JA-JA 70.0 117.80 WLD from DA-JA-DA',
|
|
'JA-JA-T2 70.0 120.00 WLD from DA-DA-T4',
|
|
'JA-JA-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
'JA-JA-TA 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'JA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ',
|
|
'JA-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ',
|
|
|
|
'JA-T2-DJ 80.0 90.10 WLD from DA-T2-DA',
|
|
'JA-T2-JA 62.0 98.90 WLD from D4-T2-D4',
|
|
|
|
'JA-T4-JA 62.0 98.90 WLD from D4-T2-D4',
|
|
'JA-T4-Q1 100.0 107.10 WLD from J4-T4-Q1',
|
|
'JA-T4-D4 100.0 107.10 WLD from J4-T4-Q1',
|
|
|
|
'JA-TA-JA 62.0 98.90 WLD from D4-T2-D4',
|
|
'JA-TA-DJ 62.0 98.90 WLD from D4-T2-D4',
|
|
|
|
|
|
'JN-DJ-Q1 77.5 123.10 WLD from J3-DJ-Q1',
|
|
|
|
'JN-DJ-Q2 63.0 120.00 WLD gross estimate',
|
|
|
|
'JN-T4-DA 70.0 109.50 WLD gross estimate',
|
|
'JN-T4-Q1 100.0 107.10 WLD from J4-T4-Q1',
|
|
'JN-T4-Q2 70.0 109.50 WLD gross estimate',
|
|
|
|
'R1-D3-R1 63.0 120.00 WLD from D3-D3-D3',
|
|
|
|
'R1-D4-R2 70.0 109.50 WLD gross estimate',
|
|
'R1-D4-R3 70.0 109.50 WLD gross estimate',
|
|
'R1-D4-R4 70.0 109.50 WLD gross estimate',
|
|
'R1-D4-T2 70.0 109.50 WLD gross estimate',
|
|
'R1-D4-T4 70.0 109.50 WLD gross estimate',
|
|
|
|
'R1-DJ-TA 70.0 120.30 WLD from D4-DA-TA',
|
|
|
|
|
|
'R2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1',
|
|
'R2-DJ-TA 70.0 120.30 WLD from D4-DA-TA',
|
|
|
|
'R2-D3-R2 63.0 120.00 WLD from D3-D3-D3',
|
|
|
|
'R2-D4-R2 70.0 109.50 WLD gross estimate',
|
|
'R2-D4-R3 70.0 109.50 WLD gross estimate',
|
|
'R2-D4-R4 70.0 109.50 WLD gross estimate',
|
|
'R2-D4-T2 70.0 109.50 WLD gross estimate',
|
|
|
|
'R2-J4-T4 80.0 111.20 WLD from DJ-D4-J4',
|
|
'R2-J4-R2 80.0 111.20 WLD from DJ-D4-J4',
|
|
|
|
|
|
'R3-D4-R3 70.0 109.50 WLD gross estimate',
|
|
'R3-D4-R4 70.0 109.50 WLD gross estimate',
|
|
'R3-DJ-TA 70.0 120.30 WLD from D4-DA-TA',
|
|
'R3-D3-R3 63.0 120.00 WLD from D3-D3-D3',
|
|
'R3-D4-T2 70.0 109.50 WLD gross estimate',
|
|
|
|
'R4-DJ-TA 70.0 120.30 WLD from D4-DA-TA',
|
|
'R4-D4-R4 70.0 109.50 WLD gross estimate',
|
|
'R4-D4-T2 70.0 109.50 WLD gross estimate',
|
|
'R4-D4-T4 70.0 109.50 WLD gross estimate',
|
|
|
|
|
|
'Q1-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ',
|
|
'Q1-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1',
|
|
'Q1-JA-T2 80.0 125.30 WLD from D3-DJ-Q1',
|
|
|
|
'Q1-T4-Q2 70.0 109.50 WLD gross estimate',
|
|
'Q1-T4-QN 70.0 109.50 WLD gross estimate',
|
|
'Q1-T4-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
'Q1-T4-TA 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
|
|
'Q2-D4-R1 70.0 109.50 WLD gross estimate',
|
|
'Q2-D4-R2 70.0 109.50 WLD gross estimate',
|
|
'Q2-D4-R3 70.0 109.50 WLD gross estimate',
|
|
'Q2-D4-R4 70.0 109.50 WLD gross estimate',
|
|
'Q2-D4-T4 70.0 109.50 WLD gross estimate',
|
|
|
|
'Q2-DJ-QN 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-R1 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-R2 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-R3 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-R4 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-T1 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-T2 75.0 120.00 WLD from DA-DJ-Q1',
|
|
'Q2-DJ-TA 75.0 120.00 WLD from DA-DJ-Q1',
|
|
|
|
'Q2-J3-QN 80.0 126.00 WLD from QN-DJ-QN',
|
|
'Q2-J3-Q2 80.0 126.00 WLD from QN-DJ-QN',
|
|
|
|
'Q2-JA-QN 80.0 126.00 WLD from QN-DJ-QN',
|
|
'Q2-JA-T4 80.0 126.00 WLD from QN-DJ-QN',
|
|
|
|
'Q2-T4-QN 70.0 109.50 WLD gross estimate',
|
|
'Q2-T4-Q2 70.0 109.50 WLD gross estimate',
|
|
'Q2-T4-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'QN-J3-QN 80.0 126.00 WLD from QN-DJ-QN',
|
|
|
|
'QN-T4-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'T1-D3-T2 70.0 121.00 WLD gross estimate',
|
|
'T1-DJ-TA 70.0 121.00 WLD gross estimate',
|
|
|
|
'T1-DJ-T1 70.0 121.00 WLD gross estimate',
|
|
'T1-DJ-T2 70.0 121.00 WLD gross estimate',
|
|
|
|
|
|
'T2-D3-T2 70.0 118.00 WLD gross estimate',
|
|
'T2-D3-TA 70.0 118.00 WLD gross estimate',
|
|
|
|
'T2-D4-T2 80.0 111.20 WLD from DJ-J4-T4',
|
|
'T2-D4-T4 80.0 111.20 WLD from DJ-J4-T4',
|
|
'T2-D4-TA 80.0 111.20 WLD from DJ-J4-T4',
|
|
|
|
'T2-DA-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
'T2-DA-T4 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'T2-DJ-T2 70.0 118.00 WLD gross estimate',
|
|
'T2-DJ-TA 70.0 118.00 WLD gross estimate',
|
|
'T2-DJ-T4 63.0 117.00 WLD from D4-DJ-D4',
|
|
|
|
'T2-JA-T4 70.0 120.00 WLD from DA-DA-T4',
|
|
|
|
'T2-T4-T2 68.0 103.70 WLD from D4-T2-T2',
|
|
|
|
'T4-D4-T4 50.0 121.20 WLD from D4-J4-T4',
|
|
|
|
'T4-DA-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'T4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4',
|
|
|
|
'T4-J4-T4 50.0 121.20 WLD from D4-J4-T4',
|
|
|
|
'T4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4',
|
|
|
|
'TA-D3-TA 70.0 118.00 WLD gross estimate',
|
|
'TA-DA-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
|
|
'TA-D4-TA 70.0 109.00 WLD gross estimate',
|
|
|
|
'TA-DJ-TA 70.0 120.00 WLD from DA-DA-TA',
|
|
]
|
|
|
|
for a in l:
|
|
if a[0:8] in tmp.angle:
|
|
sys.stderr.write("Duplicate angle: %s\n"%a)
|
|
print(a)
|
|
print()
|
|
# missing generalized torsions (divisors/forces need to be checked...)
|
|
l = [
|
|
'X -D2-DJ-X 2 0.00 0.0 2. WLD null',
|
|
'X -D2-D3-X 2 0.00 0.0 2. WLD null',
|
|
'X -D2-J3-X 2 0.00 0.0 2. WLD null',
|
|
'X -D2-JA-X 2 0.00 0.0 2. WLD null',
|
|
'X -D2-T2-X 2 0.00 0.0 2. WLD null',
|
|
'X -D2-Q2-X 2 0.00 0.0 2. WLD null',
|
|
'X -D3-JA-X 4 8.70 180.0 2. WLD from X -DJ-D3-X ',
|
|
'X -D3-J1-X 1 0.0 0.0 2. WLD null',
|
|
'X -D3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -D3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -D3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -D4-TA-X 6 6.00 180.0 2. WLD from X -DA-TA-X ',
|
|
'X -D4-T4-X 6 2.40 0.0 3. WLD from X -J4-T4-X ',
|
|
'X -D4-JA-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -DA-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -DJ-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -DJ-JN-X 4 7.01 180.0 2. WLD from X -DJ-J3-X ',
|
|
'X -DJ-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -DJ-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -DJ-J4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X ',
|
|
'X -DJ-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X',
|
|
'X -DJ-R4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X ',
|
|
'X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -J3-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -J3-JN-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -J3-J4-X 2 0.00 0.0 2. WLD null',
|
|
'X -J3-QN-X 4 11.20 180.0 2. WLD from X -DJ-Q1-X ',
|
|
'X -J3-Q2-X 3 0.82 0.0 3. WLD from X -D4-D2-X ',
|
|
'X -J3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -J3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -J3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -JA-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X ',
|
|
'X -JA-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X ',
|
|
'X -JA-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X ',
|
|
'X -JA-Q2-X 2 4.20 180.0 2. WLD from X -DA-Q2-X ',
|
|
'X -JA-T4-X 2 6.00 180.0 2. WLD from X -DA-TA-X ',
|
|
'X -JN-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X ',
|
|
'X -Q2-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X ',
|
|
'X -Q2-Q2-X 9 1.40 0.0 3. WLD from X -D4-D4-X',
|
|
'X -T2-T2-X 1 3.50 0.0 -2. WLD from D4-T2-T2-D4',
|
|
'X -T2-T2-X 1 0.60 0.0 3. WLD from D4-T2-T2-D4',
|
|
'X -T2-T4-X 1 0.0 0.0 2. WLD null',
|
|
'X -TA-TA-X 1 0.0 0.0 2. WLD null',
|
|
'X -TA-T4-X 1 0.0 0.0 2. WLD null',
|
|
|
|
]
|
|
for a in l:
|
|
if a[0:11] in tmp.torsion:
|
|
sys.stderr.write("Duplicate torsion: %s\n"%a)
|
|
print(a)
|
|
kees = list(tmp.torsion.keys())
|
|
kees.sort()
|
|
kees.reverse()
|
|
for a in kees:
|
|
if len(tmp.torsion[a])==1:
|
|
print("%-1s%s" %(a,tmp.torsion[a][0][0]))
|
|
else:
|
|
|
|
b = tmp.torsion[a][0]
|
|
f1 = float(b[0][0:6])
|
|
f2 = float(b[0][6:14])
|
|
f3 = float(b[0][14:27])
|
|
f4 = float(b[0][27:42])
|
|
c = 1
|
|
flag = 0
|
|
for b in tmp.torsion[a][1:]:
|
|
if ((f1 != float(b[0][0:6])) or
|
|
(f3 != float(b[0][14:27])) or
|
|
(f4 != float(b[0][27:42]))):
|
|
flag=1
|
|
break
|
|
f2 = f2 + float(b[0][6:14])
|
|
c = c + 1
|
|
if not flag:
|
|
f2 = f2 / c
|
|
print("%-1s%4d%8.2f%13.1f%14d. combination of %d"%(a,f1,f2,f3,f4,c))
|
|
else:
|
|
flag = 0
|
|
ck = {}
|
|
for b in tmp.torsion[a]:
|
|
f4 = float(b[0][27:42])
|
|
if f4 in ck:
|
|
flag=1
|
|
break
|
|
ck[f4] = 1
|
|
if not flag:
|
|
for b in tmp.torsion[a]:
|
|
print("%-1s%s" %(a,b[0]))
|
|
else: # known special cases
|
|
if a == 'X -D4-J4-X ':
|
|
print("%-1s%s" %(a,tmp.torsion[a][1][0]))
|
|
elif a == 'X -D4-J3-X ':
|
|
print("%-1s%s" %(a,tmp.torsion[a][1][0]))
|
|
elif a == 'Q2-D4-D4-Q2':
|
|
print("%-1s%s" %(a,tmp.torsion[a][1][0]))
|
|
print("%-1s%s" %(a,tmp.torsion[a][2][0]))
|
|
elif a == 'A -D4-DJ-Q1':
|
|
print("%-1s%s" %(a,tmp.torsion[a][1][0]))
|
|
print("%-1s%s" %(a,tmp.torsion[a][2][0]))
|
|
else:
|
|
for b in tmp.torsion[a]:
|
|
print(" %-1s%s" %(a,b[0]))
|
|
# missing specific torsions
|
|
l = [
|
|
'A -T2-T2-D4 1 3.50 0.0 -2. WLD from D4-T2-T2-D4',
|
|
'A -T2-T2-D4 1 0.60 0.0 3. WLD from D4-T2-T2-D4',
|
|
]
|
|
for a in l:
|
|
if a[0:11] in tmp.torsion:
|
|
sys.stderr.write("Duplicate torsion: %s\n"%a)
|
|
print(a)
|
|
print()
|
|
|
|
# missing general impropers
|
|
l = [
|
|
'X -X -DJ-JA 10.5 180. 2. WLD from X -X -DJ-Q1',
|
|
'X -X -DJ-QN 10.5 180. 2. WLD from X -X -DJ-Q1',
|
|
]
|
|
for a in l:
|
|
if a[0:11] in tmp.improper:
|
|
sys.stderr.write("Duplicate improper: %s\n"%a)
|
|
print(a)
|
|
print()
|
|
kees = list(tmp.improper.keys())
|
|
kees.sort()
|
|
kees.reverse()
|
|
for a in kees: # no major redundancy, just print the first record
|
|
print("%-1s%s" %(a,tmp.improper[a][0][0]))
|
|
|
|
|
|
print('''
|
|
A Q2 0000. 0000. 4. flag for fast water
|
|
|
|
J1 J1 J2 J3 J4
|
|
D2 D2 D3 D4
|
|
|
|
MOD4 RE
|
|
A 1.3870 0.0157 A Venstra et al JCC,8,(1992),963
|
|
QN 1.6612 0.2100 O OPLS
|
|
QA 1.6612 0.2100 O OPLS
|
|
Q2 1.6612 0.2100 O OPLS
|
|
Q1 1.6612 0.2100 O2 OPLS
|
|
D4 1.9080 0.1094 Spellmeyer
|
|
D3 1.9080 0.0860 Spellmeyer
|
|
DA 1.9080 0.0860 Spellmeyer
|
|
DJ 1.9080 0.0860 Spellmeyer
|
|
D2 1.9080 0.0860 cp C
|
|
J1 1.8240 0.1700 OPLS
|
|
J2 1.8240 0.1700 OPLS
|
|
J3 1.8240 0.1700 OPLS
|
|
J4 1.8240 0.1700 OPLS
|
|
JJ 1.8240 0.1700 OPLS
|
|
JA 1.8240 0.1700 OPLS
|
|
JN 1.8240 0.1700 OPLS
|
|
R1 1.75 0.061 F Gough et al. JCC 13,(1992),963.
|
|
R2 1.948 0.265 Cl Fox, JPCB,102,8070,(98),flex.mdl CHCl3
|
|
R3 2.22 0.320 Br Junmei(?)
|
|
R4 2.35 0.40 I JCC,7,(1986),230;
|
|
T4 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
|
|
TA 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
|
|
T2 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
|
|
T1 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
|
END
|
|
|
|
# hydrogen
|
|
TINKER A 1 1
|
|
# carbon
|
|
TINKER D4 6 4
|
|
TINKER D3 6 3
|
|
TINKER DA 6 3
|
|
TINKER DJ 6 3
|
|
TINKER D2 6 2
|
|
# fluorine
|
|
TINKER R1 9 1
|
|
# chloride
|
|
TINKER R2 17 1
|
|
# bromine
|
|
TINKER R3 35 1
|
|
# iodine
|
|
TINKER R4 53 1
|
|
# nitrogen
|
|
TINKER J4 7 4
|
|
TINKER J3 7 3
|
|
TINKER JA 7 2
|
|
TINKER JN 7 2
|
|
TINKER J1 7 1
|
|
# oxygen
|
|
TINKER QA 8 3
|
|
TINKER Q2 8 2
|
|
TINKER Q1 8 1
|
|
TINKER QN 8 1
|
|
# sulfer
|
|
TINKER T4 16 4
|
|
TINKER TA 16 2
|
|
TINKER T2 16 2
|
|
TINKER T1 16 1
|
|
''')
|
|
|
|
os.unlink('tmp1.dat')
|
|
os.unlink('tmp2.dat')
|
|
os.unlink('tmp3.dat')
|
|
os.unlink('tmp4.dat')
|
|
os.unlink('tmp5.dat')
|
|
os.unlink('tmp6.dat')
|