#11688 Data ; Jmax 90 ; St Dev 0.159 5. 5. 2. 3. 3. .5 Spin Statistics , Spin Y P1 D66 0 1 0 1 P0 D6 0 0 0 0 D1 dip 801.0 264.0 1031.5 388.4 0.13778094357E+00 0.42182248646E-07 72 0.d+00 0 Para Number ; Model Accuracy Parameters 28SiF4 Dim 21 fév 2021 16:09:29 CET Hmn Frdm Value/cm-1 St.Dev./cm-1 1 2(0,0A1) 0000A1 0000A1 A1 02 224 0.13778023448E+00 0.3915693E-06 2 4(0,0A1) 0000A1 0000A1 A1 04 139 -0.41039338392E-07 0.6560125E-10
• • •
3 4(4,0A1) 0000A1 0000A1 A1 04 536 -0.33591716068E-08 0.4290270E-11 4 6(0,0A1) 0000A1 0000A1 A1 06 0 0.00000000000E+00 0.0000000E+00 5 6(4,0A1) 0000A1 0000A1 A1 06 0 0.00000000000E+00 0.0000000E+00 6 6(6,0A1) 0000A1 0000A1 A1 06 0 0.00000000000E+00 0.0000000E+00 7 8(0,0A1) 0000A1 0000A1 A1 08 0 0.00000000000E+00 0.0000000E+00 8 8(4,0A1) 0000A1 0000A1 A1 08 0 0.00000000000E+00 0.0000000E+00 9 8(6,0A1) 0000A1 0000A1 A1 08 0 0.00000000000E+00 0.0000000E+00 10 8(8,0A1) 0000A1 0000A1 A1 08 0 0.00000000000E+00 0.0000000E+00 11 0(0,0A1) 0100E 0100E A1 20 330 0.26421941002E+03 0.3967863E-04 12 2(0,0A1) 0100E 0100E A1 22 130 -0.14303321917E-03 0.3393096E-07
13 2(2,0E ) 0100E 0100E E 22 248 -0.46790609420E-04 0.2657215E-07 14 3(3,0A2) 0100E 0100E A2 23 197 0.14085216624E-06 0.2969422E-09 15 4(0,0A1) 0100E 0100E A1 24 152 0.38404874052E-09 0.6656298E-11 16 4(2,0E ) 0100E 0100E E 24 204 -0.10234422562E-09 0.3485302E-11
Applying the K.I.S.S. principle (“Keep It Super-Simple”)…
…this data is separated by spaces with no meaningful spaces inside the column values, so it can be made to behave like a ‘space-delimited’ text file. After removing the meaningless space characters, we can break each line at the spaces and find the columns that way.
The process is:
- Read each line from the CSV file.
- Find the first line of data.
- as Václav pointed out, the ‘
Dim’ is not reliable since it’s a day of the week and is almost certain to change. - the numeral '
1’ with a space after it appears to be reliable, but this should be thoroughly investigated. - The code below assumes that the '
1’ is reliable (‘1’ + <space>). If that turns out to be not reliable, we could assume that the data consistently starts on the 8th line OR look for two ‘:’ that are two characters apart OR a number of any other methods. The programmer needs to decide what method works best for this file format. (Ideally, the file has a firm specification that gives some certainty on how the header is structured, like “data ALWAYS starts on line 8”.)
- as Václav pointed out, the ‘
- Read each line of data. Remove the padded space from the 2nd Column.
- Find the location of each string of space characters and pull that column’s data into the corresponding column of a two-dimensional list. BONUS: this is exactly what the Python
split()function does! - Read the target column with a
for:loop andlist[row][col]reference.
NOTE: Step 3 can just read the target column if none of the other column data are needed. The code below reads all columns and is probably more useful.
new_row = []
data_table2 = []
data_start_marker = '1 '
csv_file = open("KikiData.csv",'r') #if the file is too large to fit into memory...
csv_rows = csv_file.readlines() #...loop through the file line-by-line using 'readlines()'
for line_num,row in enumerate(csv_rows):
if row.startswith(data_start_marker): #find the first data line
data_start = line_num
break #stop looping; go to the next line of code after the loop
col_num = 7 # ←←this is the column you asked for (first item in a list is position 0)
data_table = [row.replace( ' )' , ')' ) for row in csv_rows]
data_table1 = [row.split() for row in data_table [data_start:]]
data_col = [data_table1[i][col_num] for i in range(len(data_table1))] #print the column
The code below has print() loops to print the columns vertically AND also has a for: loop that shows what the data_table1 = [row.split() for row… line does.
new_row = []
data_table2 = []
data_start_marker = '1 '
csv_file = open("KikiData.csv",'r') #if the file is too large to fit into memory...
csv_rows = csv_file.readlines() #...loop through the file line-by-line using 'readlines()'
for line_num,row in enumerate(csv_rows):
if row.startswith(data_start_marker): #find the first data line
data_start = line_num
break #stop looping; go to the next line of code after the loop
col_num = 7 #this is the column you asked for (first item in a list is position 0)
data_table = [row.replace( ' )' , ')' ) for row in csv_rows]
data_table1 = [row.split() for row in data_table [data_start:]]
data_col = [data_table1[i][col_num] for i in range(len(data_table1))] #print the column
for item in data_col:
print(item)
#THIS LOOP ↓↓↓ DOES THE SAME THING AS 'data_table1 =' ABOVE ↑↑↑ Use the one that is clearest to you.
for row in csv_rows[data_start:]: #process the data rows from data_start row to end of csv_rows list
new_row = row.split() #break the columns on this row into a list; 'space' is the default character to split at => string.split(" ")
data_table2.append(new_row)
new_row = []
data_col = [data_table2[i][col_num] for i in range(len(data_table2))] #print the column
for item in data_col:
print(item)