cuikpdb2sample.c File Reference

Detailed Description

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A tool to generate internal coordinates from a bio-information file (e.g., pdb)

Definition in file cuikpdb2sample.c.

Functions

int main (int argc, char **arg)
 Main body of the cuikpdb2sample application. More...
 

Function Documentation

int main ( int  argc,
char **  arg 
)

A tool to generate internal coordinates from a bio-information file (e.g., pdb). The exact form of the internal coordinates depend on the parametres used (CT_REPRESENTATION). For CT_REPRESENTATION = JOINTS, we generate the internal coordiantes (dihedral angles) already used in molecular modelling. Other representations produce equivalent information but in formats not usual in molecular biology.

This tool could also be called cuikpdb2dof (depending on the parametres).

Use:

  • cuikpdb2sample problem_name

where

  • problem_name is used to generate the param and bio-info.

The extension for the problem_name is compulsatory.

Parameters
argcNumber of elements in the command line that starts the application (i.e., the cuikpdb2sample command itself and its arguments).
argStrings with the arguments.
Returns
EXIT_SUCCESS (0) if the execution worked out fine and EXIT_FAILURE if not.

Definition at line 59 of file cuikpdb2sample.c.

References BioWorldConformationSize(), CreateFileName(), CT_REPRESENTATION, DeleteBioWorld(), DeleteFileName(), DeleteParameters(), Error(), GetFileFullName(), GetParameter(), InitBioWorld(), InitParametersFromFile(), JOINTS_EXT, LINKS_EXT, NO_UINT, PARAM_EXT, and REP_JOINTS.