3.3 PRINT — Writes Information to Output File (Unit 6)

3.3.1 Syntax

     PRINt { PSF                  }
           { RTF                  }
           { CONStraint           }
           { PARAmeter            }
           { RESIdue              }
           { COORdinate coor-spec }
           { IC                   }
           { HBONd       [ ANAL ] }
           { IMAGes               }
           { NMR nmr-options      }
           { FROM unit-number     }
     
     coor-spec::= { [MAIN] } [ OFFS int ] atom-selection
                  {  COMP  }
                  {  DIFF  }
     
     nmr-options ::= [ALL ]
                     [NONE]
     
                     [[NO]NOE] [[NO]JCOUPLING] [[NO]TABLE] [[NO]SORT] [TOP int]
     
                     [INDIVIDUAL int] [[NO]ENERGY] [[NO]FORCE] [[NO]VIOLATION]
     
                     [MIN real] [MAX real] [ROWS int] [COLUMNS int]

Syntactic ordering: All commands must be typed in the order shown except for the nmr-options which can be in any order after the NMR option.

3.3.2 Function

This command is used to list information contained in data structures used by the program or to list a formatted file. The information must already have been created through use of a READ, GENERATE, HBONDS, etc., command. The printable output is sent to unit 6.

If the FROM option is used, the PRINT command will print a formatted file onto unit 6. The file will be rewound after printing so it may be used again.

For hydrogen bonds, ANAL gives a geometrical and energy analysis of the hydrogen bonds. Representing the hydrogen bond as A2-A1-X-H....Y-, the distances X-Y, H-Y, the angle (180 - <(X-H-Y) ), the dihedral angle A2-A1-X-H and the hydrogen bond energy contribution are listed.

The PRINT NMR command invokes an analysis of the NMR constraints. There a number of components in the analysis, and The various nmr-options control which components appear. If no options are specified then all components will be displayed. However, if there are any options, then only those specified by the user will be displayed. The keyword, ALL, may be used to turn on the display of all components, and then the user may modify the display with additional operands.

The keywords are interpreted as follows:

ALL

This enables the display of all analysis components.

NONE

This disables the display of all analysis components.

NOE

NONOE

The NOE option enables the display of all components which pertain to NOE's. NONOE disables this display.

JCOUPLING

NOJCOUPLING

The JCOUPLING option enables the display of all components which pertain to J coupling constraints. NOJCOUPLING disables this display.

TABLE

NOTABLE

This enables the display of a table of either NOE's or J coupling constraints possibly sorted by decreasing energy. NOTABLE disables this display.

SORT

NOSORT

The SORT keyword controls whether the above tables are sorted.

TOP

The TOP option specifies how many entries are to be printed in the tables of constraints. The default is 20.

INDIVIDUAL

In the analysis of NOE constraints, CONGEN can print many details about the NOE's. The INDIVIDUAL option controls approximately how many are output. The program converts the value of this option into a frequency of output starting with the first NOE. In addition, a brief summary of NOE satisfaction is listed. If this option is specified as zero or negative, then no individual NOE output or summary is made.

ENERGY

NOENERGY

The ENERGY and NOENERGY options controls the display of a histogram of non-zero energies for the NOE or J coupling constraints. The form of the histogram can be controlled by other options below.

FORCE

NOFORCE

The FORCE and NOFORCE options controls the display of a histogram of non-zero forces for the NOE constraints. No histogram for J coupling forces is currently available. The form of the histogram can be controlled by other options below.

VIOLATION

NOVIOLATION

The ENERGY and NOENERGY options controls the display of a histogram of violations for the NOE or J coupling constraints. The form of the histogram can be controlled by other options below.

MIN

The MIN option specifies the minimum in the data used by any histogram. If omitted, then the histograms will use the minimum of whatever data is being plotted.

MAX

The MAX option specifies the maximum in the data used by any histogram. If omitted, then the histograms will use the maximum of whatever data is being plotted.

ROWS

The ROWS option specifies the number of rows (buckets) in the histogram. The default is 18.

COLUMNS

The COLUMNS option specifies the number of columns in the histogram. The default is 80 characters.