The system YARM subroutines. These routines are used to prepare the input files for the various C programs that perform calculations. Usually, the end user will not ever need to know these routines exist, although, they are critical to understanding how YARM communicates with the C programs.
Usage:
Inputfile_Write creates a "YARM input file" that allows for the
PERL code to communicate with the C programs. This file contains
all the information necessary to perform the desired calculation.
$file = Name of the file to create
Usage:
Description:
$file = name of output YARM structure file.
Example:
Usage:
Description:
The format for this file is:
Example:
Usage:
Decsription:
The format for this file is:
where i is the current atom number, ti is the current atom
internal correlation time and Si is the current atom order
parameter
Example:
Usage:
Description:
The expvol file format is "i j exp_vol\n"
Example:
Usage:
Description:
$file = file name used to write the "nxyz" file
Example:
Usage:
Description:
Example:
Usage:
Description:
&writeInput
Summary:
&writeInput( $file, \%YarmModel, \%NmrParams );
&writeStructure
Summary:
&writeStructure( $file, \%YarmModel );
This routine creates a YARM "structure file" from a
supplied %YarmModel hash.
&writeCSA
Summary:
&writeCSA( $file, \%YarmModel, \%NmrParams );
Creates a YARM CSA input file name $file.
&writeDynamics
Summary:
&writeDynamics( $file, \%YarmModel );
Creates a YARM Dynamics input file name $file.
i ti Si
&writeExp_Vol
Summary:
&writeExp_Vol( $file, \%xyz, \%exp_vol );
This routine creates a YARM "experimental volumes" file
that contains experimentally measured NOE volumes.
&writeNxyz
Summary:
&writeNxyz( $file, \%xyz );
Builds and writes to disk the "nxyz" file
%xyz = one dimensional hash, used to get the coordinates
for the "nxyz" file.
&writeiInxyzs
Summary:
&writeiInxyz( $file, \%xyz );
&writeRij_Comparison
Summary:
&writeRij_Comparison( \%reference_hash, \%rij_1, \%rij_2, $file);