Volume 2 Chapter 3 3D-Constrain Sub-menu HIST SCAT

There are two distinct methods of obtaining histograms and scattergrams of parameter values from QUEST searches.

Method 1. Non-Interactive Method - output appended to Summary File.

To request that one or more histograms should be included in your summary file, first build your fragment and define your parameters in the 3D-CONSTRAIN sub-menu, then:

Select HIST

Select or type items for HIST. If necessary reselect HIST to end input.
Select CANCEL to cancel command.

Select one or more parameters (e.g. torsion angles, angles or distances) , and then reselect HIST to finish the definition.

To request that one or more scattergrams should be included in your summary file, first build your fragment and define your parameters in the 3D-CONSTRAIN sub-menu, then:

Select SCAT

Select or type items for SCAT. If necessary reselect SCAT to end input.
Select CANCEL to cancel command.

Select two parameters (e.g. torsion angles, angles or distances).

Note 1:

Although the 3D-CONSTRAIN menu will allow you to request HIST/SCAT plots for parameters whose names begin with ? ("intermediate parameters"), these parameters are not written to the table file and, at the end of the search, the summary file will contain the message:

```
Parameter not found           0
```

A similar message will be written if the definition of a parameter used in a HIST or SCAT request is deleted with the DEL-INSTRUCTIONS command in the 3D-CONSTRAIN sub-menu. Both these potential "bugs" will be corrected in the next software release.

Note 2:

If you have requested any histograms or scattergrams using the buttons in the 3D-CONSTRAIN sub-menu, these will be appended to the summary file, regardless of whether you request a summary table to be created at the end of the interactive search. (Searches terminating in non-interactive mode always produce a summary table in the summary file.)

Method 2. Interactive Method - output to terminal

In a QUEST3D search, whenever

QUIT is selected in one of the display menus
EXIT is selected in one of the display menus
The STOP-LIMIT is exceeded, and the software is still in "interactive" mode
End of database reached, and the software is still in "interactive" mode
FAST-CONTINUE with DIAGrams is selected and the STOP-LIMIT or End of database are encountered

the user is prompted repeatedly to choose H, for Histogram, S, for Scattergram or Q for Quit.

In these cases, the histogram/scattergram output is sent to the terminal.

QUEST prompts:

> Enter histogram & scattergram routines (Y/N)? [N]

The   6 parameters from Test number  1 are:
T1      T2      T3      T4      T5      T6
> Histogram, Scattergram or Quit (H/S/Q)? [Q]

H
```
> Type parameter name
```
T1

Histogram   1 for parameter T1
 
-110.0 TO -100.0     1 *
-100.0 TO  -90.0     0
 -90.0 TO  -80.0     0
 -80.0 TO  -70.0     3 ***
 -70.0 TO  -60.0     7 *******
 -60.0 TO  -50.0    32 ********************************
 -50.0 TO  -40.0     6 ******
 -40.0 TO  -30.0     2 **
 -30.0 TO  -20.0     2 **
 -20.0 TO  -10.0     0
 -10.0 TO    0.0     3 ***
   0.0 TO   10.0     2 **
  10.0 TO   20.0     2 **
  20.0 TO   30.0     0
  30.0 TO   40.0     3 ***
  40.0 TO   50.0     9 *********
  50.0 TO   60.0    27 ***************************
  60.0 TO   70.0    11 ***********
  70.0 TO   80.0     1 *
  80.0 TO   90.0     0
  90.0 TO  100.0     2 **

The   6 parameters from Test number  1 are:
T1      T2      T3      T4      T5      T6
> Histogram, Scattergram or Quit (H/S/Q)? [Q]

S
```
> Type parameter name no.1 for X-axis 
```
T1
```
> Type parameter name no.2 for Y-axis 
```
T2

 Scattergram for T1    along X-axis versus T2    up Y-axis
 
 120.0 +
       I
       I     11
       I       131   1
  60.0 +      13BH51      1
       I 1       2 1
       I        1
       I                  1       1
   0.0 +                   11
       I            11   1   1            1
       I                        2211
       I                1       1 BD65
 -60.0 +                            611
       I
       I                                  1
       I
       +----+----+----+----+----+----+----+
          -80.0     -20.0      40.0     100.0

The number of points in each gridpoint is represented by the characters 1 - 9, A - Z. Thus, A represents 10 and Z represents 35. An asterisk (*) is used to represent 36 or more points.

Wherever possible, the origin (+) is shown, but not when it would obscure a point. Plot edges are removed from the tickmarks, so that no point can fall on the edges.

You can view histograms/scattergrams during a search, by selecting QUIT and responding to the histogram/scattergram prompts as shown above.

The statistics displayed will not include the entry you were examining when you selected QUIT.

When you have finished displaying histograms/scattergrams, QUEST asks you if would like to resume your search. If you say "Yes", QUEST will return to exactly the point from which you "QUIT". You may then decide whether to keep or reject the entry that you were looking at when you selected QUIT.

```
> Continue searching (Y/N)? [N]   
```
Y

In this way, you may interrupt and then resume your search, examining histograms and scattergrams along the way, as many times as you wish.

It must be stressed that, with this approach, histograms and scattergrams are only displayed on the terminal: they are never duplicated to the summary file (unless method 1 has also been used).

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Volume 2 Chapter 3 3D-Constrain Sub-menu INSTRUCTIONS .

HIST and SCAT