#
# PRINT IBasis
0
1
#
# 1 Title Line
SAMPLE INPUT: Lactate Dehydrogenase CD DATA (178-260
nm)
#
# WL_Begin
WL_End Factor
260.00000
178.00000 1
#
# CD DATA (Long-Wavelength to Short-wavelength; 260-178 nm LIMITS)
0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 -0.03 -0.07
-0.12 -0.18 -0.25 -0.33 -0.43 -0.54 -0.67 -0.82 -0.99 -1.19
-1.41 -1.65 -1.92 -2.20 -2.49
-2.79 -3.11 -3.43 -3.71 -3.93 -4.10 -4.22 -4.29 -4.32 -4.31
-4.28 -4.22 -4.15 -4.06 -3.97
-3.87 -3.78 -3.71 -3.67 -3.64 -3.60 -3.53 -3.36 -3.05 -2.60
-2.04 -1.40 -0.68 0.22 1.38
2.68 4.00 5.32 6.63 7.74
8.46 8.91 9.20 9.27 9.02 8.45
7.60 6.63 5.69 4.80
3.95 3.15 2.40 1.71 1.11
0.58 0.12 -0.30
#
# IGuess Str1 Str2
Str3 Str4 Str5 Str6
0
REQUIRED VALUES:
Line 3: PRINT and IBasis are required. If PRINT = 1, more detailed output is generated.
Line 6: Title required.
Line 9: Beginning and Ending Wavelengths and FACTOR are required. Normally, Factor = 1
Line 12: CD data in De -- WLBegin - WLEnd + 1 values in Free Format. (Considered as one input-line here)
Line 15: One line required. Values are read only in SELCON3 if IGuess=0.
250 254.336716
249 228.467072
248 205.944916
247 191.02887
246 186.348236
.
.
.
190 -1469.836426
189 -1400.282715
188 -1308.797485
187 -1224.619507
186 -1172.598389
When you run CRDATA the screen asks for input of some values. A session is included below.
________________________________________________________________________________
This PROGRAM creates the input for SELCON3
Some of the input values are accepted interactively
The CD data is read from a file with two values per line
First value is the wavelength, second CD data
The wavelength is in the same order as range: say 260-180
________________________________________________________________________________
Do you want to create a new INPUT file?
If You Want to CREATE a NEW INPUT
file, TYPE 0
If you want to APPEND the existing INPUT
file TYPE 1
Typing 0 results
0
Any existing INPUT will be overwritten
________________________________________________________________________________
Enter TITLE for your data - 40 characters
Enter title
A New Data File
TITLE: A New Data File
________________________________________________________________________________
The number of lines to be skipped in CD file
Enter the number of CD values per nm
IF the DATA is .. 240nm, 241nm, 242nm etc. enter 1
IF the DATA is .. 240nm, 240.5nm, 241nm etc. enter 2
IF the DATA is .. 240nm, 240.2nm, 240.4nm etc. enter 5
For data collected at resolutions higher than 1 nm the data needs to be converted. In the example file CRDATA.INP data are at 1 nm resolution.
1
Number of lines per nm in CD datafile 1
________________________________________________________________________________
INPUT INITIAL wavelength:
250
________________________________________________________________________________
INPUT FINAL wavelength:
186
Wavelength Range: 250.0 186.0 nm
________________________________________________________________________________
Is the CD data in Molar Ellipticity Units?
IF IT IS TYPE 1; IF NOT TYPE 0
If YOU TYPE 1 DATA WILL BE CONVERTED TO DELTA(e)
If the data is in Molar Ellipticity units it needs to be converted to De Units.
1
________________________________________________________________________________
CD DATA IS IN MOLAR ELLIPTICITY UNITS.
IT WILL BE CONVERTED TO DELTA(e) UNITS.
________________________________________________________________________________
ASCII-file name (CD data)-MAX of 12 letters
Enter FileName (e.g., CRDATA.INP)
CRDATA.INP
This results in the creation of Input file
INPUT.