205 lines
5.4 KiB
Python
205 lines
5.4 KiB
Python
import string
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f = open("parm99_wld.dat")
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g = open("parm_simple.dat")
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h = open("parm99_simple.dat",'w')
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while 1:
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l = f.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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g.readline() # skip first line
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while 1:
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l = g.readline()
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h.write(l)
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if not len(string.strip(l)):
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break
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l=f.readline()
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h.write(l)
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g.readline() # skip this stuff for now
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# BONDS
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while 1:
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l = f.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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while 1:
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l = g.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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for l in [
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'T2-S 166.0 2.038 WLD from S -S ',
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'DJ-N 490.0 1.335 WLD from C -N ',
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'C -J3 490.0 1.335 WLD from C -N ',
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'D4-H1 340.0 1.090 WLD from CT-H1',
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'C -D4 317.0 1.522 WLD from C -CT',
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'D4-N 337.0 1.449 WLD from CT-N',
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]:
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h.write(l+"\n")
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h.write("\n")
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# ANGLES
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while 1:
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l = f.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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while 1:
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l = g.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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for l in [
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'H -N -DJ 50.0 120.00 WLD from C -N -H ',
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'A -J3-C 50.0 120.00 WLD from C -N -H ',
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'C -J3-D4 50.0 121.90 WLD from C -N -CT',
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'CT-S -T2 68.0 103.70 WLD from CT-S -S ',
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'CT-N -DJ 50.0 121.90 WLD from C -N -CT',
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'CT-C -J3 70.0 116.60 WLD from CT-C -N ',
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'D4-T2-S 68.0 103.70 WLD from CT-S -S ',
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'D4-DJ-N 70.0 116.60 WLD from CT-C -N ',
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'DJ-N -CT 50.0 121.90 WLD from C -N -CT',
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'J3-C -O 80.0 122.90 WLD from N -C -O ',
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'N -DJ-Q1 80.0 122.90 WLD from N -C -O ',
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'N -DJ-DJ 70.0 120.00 WLD from CA-C -OH',
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'C -N -D4 50.0 121.90 WLD from C -N -CT',
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'D4-C -N 70.0 116.60 WLD from CT-C -N ',
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'D4-C -O 80.0 120.40 WLD from CT-C -O ',
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'C -D4-D4 63.0 111.10 WLD from C -CT-CT',
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'C -D4-H1 50.0 109.50 WLD from C -CT-H1',
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'D4-N -H 50.0 118.04 WLD from CT-N -H ',
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'H1-D4-N 50.0 109.50 WLD from H1-CT-N ',
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'C -D4-N 63.0 110.10 WLD from C -CT-N ',
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'D4-D4-N 80.0 109.70 WLD from CT-CT-N ',
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'D4-D4-H1 50.0 109.50 WLD from CT-CT-H1',
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]:
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h.write(l+"\n")
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h.write("\n")
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# TORSIONS
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while 1:
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l = f.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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while 1:
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l = g.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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for l in [
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'X -C -J3-X 4 10.00 180.0 2. WLD from X -C -N -X',
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'X -DJ-N -X 4 10.00 180.0 2. WLD from X -C -N -X',
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'DA-DJ-DJ-Q1 4 0.00 180.0 2. WLD on benzamide',
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'DJ-DJ-DJ-Q1 4 0.00 180.0 2. WLD on benzamide',
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'D4-T2-S -CT 1 3.50 0.0 -2. WLD from CT-S-S-CT',
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'D4-T2-S -CT 1 0.60 0.0 3. WLD from CT-S-S-CT',
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'N -D4-DJ-J3 1 2.000 180.000 2. WLD from N-CT-C -N ',
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'DJ-CT-C -N 1 2.000 180.000 2. WLD from N-CT-C -N ',
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'C -J3-D4-DJ 1 0.850 180.000 -2. WLD from C-N -CT-C ',
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'C -J3-D4-DJ 1 0.800 0.000 1. WLD from C-N -CT-C ',
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'DJ-N -CT-C 1 0.850 180.000 -2. WLD from C-N -CT-C ',
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'DJ-N -CT-C 1 0.800 0.000 1. WLD from C-N -CT-C ',
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'D4-D4-J3-C 1 0.50 180.0 -4. WLD from CT-CT-N -C',
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'D4-D4-J3-C 1 0.15 180.0 -3. WLD from CT-CT-N -C',
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'D4-D4-J3-C 1 0.53 0.0 1. WLD from CT-CT-N -C',
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'CT-CT-N -DJ 1 0.50 180.0 -4. WLD from CT-CT-N -C',
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'CT-CT-N -DJ 1 0.15 180.0 -3. WLD from CT-CT-N -C',
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'CT-CT-N -DJ 1 0.53 0.0 1. WLD from CT-CT-N -C',
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'D4-D4-DJ-N 1 0.100 0.0 -4. WLD from CT-CT-C -N',
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'D4-D4-DJ-N 1 0.07 0.0 2. WLD from CT-CT-C -N',
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'CT-CT-C -J3 1 0.100 0.0 -4. WLD from CT-CT-C -N',
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'CT-CT-C -J3 1 0.07 0.0 2. WLD from CT-CT-C -N',
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'H -N -DJ-Q1 1 2.50 180.0 -2. WLD from H -N -C -O',
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'H -N -DJ-Q1 1 2.00 0.0 1. WLD from H -N -C -O',
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'A -J3-C -O 1 2.50 180.0 -2. WLD from H -N -C -O',
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'A -J3-C -O 1 2.00 0.0 1. WLD from H -N -C -O',
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]:
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h.write(l+"\n")
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h.write("\n")
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while 1:
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l = f.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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while 1:
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l = g.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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h.write("\n")
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while 1:
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l = f.readline()
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h.write(l)
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if l[0:4]=='MOD4':
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break
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while 1:
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l = g.readline()
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if l[0:4]=='MOD4':
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break
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while 1:
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l = f.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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while 1:
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l = g.readline()
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if not len(string.strip(l)):
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break
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h.write(l)
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h.write("\n")
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h.write(f.readline())
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g.readline()
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h.write(f.readline())
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g.readline()
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h.write(f.readline())
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g.readline()
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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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h.write(l)
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while 1:
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l = g.readline()
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if not l: break
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if l[0:6]=='TINKER':
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h.write(l)
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