How do I transpose a of results ?

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05-07-2010

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How do I transpose a of results ?

Hello,
Can anyone advise me what command I could use to display the results of the following command

Code:

ATOM 1 ca 2 o 3 h 4 h 5 o
dE/dx 0.2057422D-01 0.2463722D-01-0.1068047D-01-0.1495280D-01-0.3725362D-02
dE/dy -0.7179106D-02-0.1554542D-01 0.1016889D-01 0.3268502D-02-0.4888578D-01
dE/dz -0.5600872D-02 0.3110649D-01-0.4088230D-02-0.2295107D-01-0.2832048D-01
ATOM 6 h 7 h 8 o 9 h 10 h
dE/dx 0.9525615D-02-0.9503037D-02 0.1689507D-01 0.7277895D-03-0.2111557D-01
dE/dy 0.3902392D-01 0.1220264D-01 0.5837539D-01-0.1350591D-02-0.6110345D-01
dE/dz 0.2086767D-01 0.1308971D-01 0.4212211D-01-0.3857783D-02-0.3506507D-01
ATOM 11 o 12 h 13 h 14 o 15 h
dE/dx -0.1542481D-01 0.9872019D-02-0.2025238D-02 0.6888561D-02 0.1057477D-01
dE/dy -0.1334465D-01 0.3666496D-02 0.1088555D-01 0.2137170D-01-0.6013097D-02
dE/dz 0.2977948D-01-0.1278534D-01-0.1272541D-01 0.4976557D-02-0.5361850D-03
ATOM 16 h 17 o 18 h 19 h 20 o
dE/dx -0.1607803D-01-0.4466439D-02-0.8633477D-02 0.1463235D-01-0.1256357D-01
dE/dy -0.1357829D-01-0.2266521D-01 0.4109669D-01-0.4789354D-02-0.3342545D-01
dE/dz -0.6053460D-02-0.3893747D-02-0.1146559D-01 0.1447851D-01 0.2771696D-01
ATOM 21 h 22 h 23 o 24 h 25 h
dE/dx 0.1159822D-02 0.6070351D-02 0.8284857D-02-0.6641931D-03-0.1313546D-01
dE/dy 0.1192183D-01 0.1009477D-01-0.5001876D-02-0.2469536D-02 0.1214988D-01
dE/dz -0.3776217D-01 0.4180746D-02 0.5491223D-02 0.2433015D-02-0.8376573D-02
ATOM 26 o 27 h 28 h 29 o 30 h
dE/dx 0.1103057D-01-0.1328518D-01 0.9606614D-02 0.3365380D-02 0.4944141D-02
dE/dy -0.1885375D-01 0.2136716D-01-0.2015923D-03 0.1388877D-01-0.5653677D-02
dE/dz 0.2716471D-01-0.3088887D-01-0.2871229D-02-0.8382806D-03 0.3075100D-02
ATOM 31 h
dE/dx -0.1252600D-01
dE/dy -0.8830054D-02
dE/dz 0.1604802D-02

Like this

Code:

Atom dE/dx dE/dy dE/dz
1 ca 0.2057422D-01 -0.7179106D-02 -0.5600872D-02 
2 o 0.2463722D-01 -0.1554542D-01 0.3110649D-01
3 h -0.1068047D-01 0.1016889D-01 -0.4088230D-02
etc

Thank you
Wan

---------- Post updated at 02:53 AM ---------- Previous update was at 02:43 AM ----------

I mean from ....

Code:

 ATOM      1 ca                  2 o                 3 h                 4 h                 5 o
 dE/dx  0.2057422D-01 0.2463722D-01-0.1068047D-01-0.1495280D-01-0.3725362D-02
 dE/dy -0.7179106D-02-0.1554542D-01 0.1016889D-01 0.3268502D-02-0.4888578D-01
 dE/dz -0.5600872D-02 0.3110649D-01-0.4088230D-02-0.2295107D-01-0.2832048D-01

to....

Code:

Atom      dE/dx                     dE/dy                     dE/dz
1 ca      0.2057422D-01       -0.7179106D-02       -0.5600872D-02 
etc.

by using awk commands
thanks

edit by scottn: Use [code][/code] tags please!

Last edited by Scott; 05-07-2010 at 04:59 AM.. Reason: Removed formatting, added code tags

wanchem

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05-07-2010

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Try and adapt the following AWK program :

Code:

awk '

BEGIN {
   id1 = "Id1";
   id2 = "Id2";
    dx = "dE/dx";
    dy = "dE/dy";
    dz = "dE/dz";
   pattern_dE = "^dE\\/d[xyz]";
}

function printAtom() {
   if (atomCount != 0) {
      print "Atom dE/dx dE/dy dE/dz";
      for (i=1; i<=atomCount; i++) {
         print atom[i, id1], atom[i, id2], atom[i, dx], atom[i, dy], atom[i, dz];
      }
      atomCount = 0;
   }
}

{ gsub(/D-[^ -]*/, "& ") }

/^ATOM/ {
   printAtom();

   atomCount = (NF - 1) / 2;
   for (i=1; i<=atomCount; i++) {
      atom[i, id1] = $(i*2);
      atom[i, id2] = $(i*2+1);
   }
}

$0 ~ pattern_dE {
   for (i=1; i<=atomCount; i++) {
      atom[i, $1] = $(i+1);
   }
}

END {
   printAtom();
}

' wan.txt

Output :

Code:

Atom dE/dx dE/dy dE/dz
1 ca 0.2057422D-01 -0.7179106D-02 -0.5600872D-02
2 o 0.2463722D-01 -0.1554542D-01 0.3110649D-01
3 h -0.1068047D-01 0.1016889D-01 -0.4088230D-02
4 h -0.1495280D-01 0.3268502D-02 -0.2295107D-01
5 o -0.3725362D-02 -0.4888578D-01 -0.2832048D-01
Atom dE/dx dE/dy dE/dz
6 h 0.9525615D-02 0.3902392D-01 0.2086767D-01
7 h -0.9503037D-02 0.1220264D-01 0.1308971D-01
8 o 0.1689507D-01 0.5837539D-01 0.4212211D-01
9 h 0.7277895D-03 -0.1350591D-02 -0.3857783D-02
10 h -0.2111557D-01 -0.6110345D-01 -0.3506507D-01
Atom dE/dx dE/dy dE/dz
11 o -0.1542481D-01 -0.1334465D-01 0.2977948D-01
12 h 0.9872019D-02 0.3666496D-02 -0.1278534D-01
13 h -0.2025238D-02 0.1088555D-01 -0.1272541D-01
14 o 0.6888561D-02 0.2137170D-01 0.4976557D-02
15 h 0.1057477D-01 -0.6013097D-02 -0.5361850D-03
Atom dE/dx dE/dy dE/dz
16 h -0.1607803D-01 -0.1357829D-01 -0.6053460D-02
17 o -0.4466439D-02 -0.2266521D-01 -0.3893747D-02
18 h -0.8633477D-02 0.4109669D-01 -0.1146559D-01
19 h 0.1463235D-01 -0.4789354D-02 0.1447851D-01
20 o -0.1256357D-01 -0.3342545D-01 0.2771696D-01
Atom dE/dx dE/dy dE/dz
21 h 0.1159822D-02 0.1192183D-01 -0.3776217D-01
22 h 0.6070351D-02 0.1009477D-01 0.4180746D-02
23 o 0.8284857D-02 -0.5001876D-02 0.5491223D-02
24 h -0.6641931D-03 -0.2469536D-02 0.2433015D-02
25 h -0.1313546D-01 0.1214988D-01 -0.8376573D-02
Atom dE/dx dE/dy dE/dz
26 o 0.1103057D-01 -0.1885375D-01 0.2716471D-01
27 h -0.1328518D-01 0.2136716D-01 -0.3088887D-01
28 h 0.9606614D-02 -0.2015923D-03 -0.2871229D-02
29 o 0.3365380D-02 0.1388877D-01 -0.8382806D-03
30 h 0.4944141D-02 -0.5653677D-02 0.3075100D-02
Atom dE/dx dE/dy dE/dz
31 h -0.1252600D-01 -0.8830054D-02 0.1604802D-02

Jean-Pierre.

aigles

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05-07-2010

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thank you very much but if i want only

Code:

1 ca 0.2057422D-01 -0.7179106D-02 -0.5600872D-02
2 o 0.2463722D-01 -0.1554542D-01 0.3110649D-01
3 h -0.1068047D-01 0.1016889D-01 -0.4088230D-02
4 h -0.1495280D-01 0.3268502D-02 -0.2295107D-01
5 o -0.3725362D-02 -0.4888578D-01 -0.2832048D-01
.
.
.
31 h -0.1252600D-01 -0.8830054D-02 0.1604802D-02

How can I adapt this program?
thank you
wan

Last edited by Scott; 05-07-2010 at 06:30 AM.. Reason: Code tags, PLEASE!

wanchem

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Location: Bordeaux, France

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Thanked 63 Times in 59 Posts

Quote:

Originally Posted by wanchem

thank you very much but if i want only

Code:

1 ca 0.2057422D-01 -0.7179106D-02 -0.5600872D-02
2 o 0.2463722D-01 -0.1554542D-01 0.3110649D-01
3 h -0.1068047D-01 0.1016889D-01 -0.4088230D-02
4 h -0.1495280D-01 0.3268502D-02 -0.2295107D-01
5 o -0.3725362D-02 -0.4888578D-01 -0.2832048D-01
.
.
.
31 h -0.1252600D-01 -0.8830054D-02 0.1604802D-02

How can I adapt this program?
thank you
wan

Remove the red line from the printAtom unction :

Code:

function printAtom() {
   if (atomCount != 0) {
      print "Atom dE/dx dE/dy dE/dz";
      for (i=1; i<=atomCount; i++) {
         print atom[i, id1], atom[i, id2], atom[i, dx], atom[i, dy], atom[i, dz];
      }
      atomCount = 0;
   }
}

Jean-Pierre.

aigles

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