energy.cpp File Reference

Detailed Description


Main body of the cuikbabelenergy application. This application computes the potential energy of a molecular conformation stored in a pdb file.

This is just an exemple of how to access molecular information via OpenBabel. However this should not be used in general but cuikenergy which computes energy from configurations.

Remove this from the repository.

Definition in file energy.cpp.


int main (int argc, char **argv)
 Main body of the cuikbabelenergy application. More...

Function Documentation

int main ( int  argc,
char **  argv 

Main body of the cuikbabelenergy application.


  • cuikbabelenergy problem_name.pdb


  • problem_name contains the molecular information.

The extension (e.g., .pdb ) is COMPULSATORY. All the extensions managed by OpenBabel can be used.

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

Definition at line 63 of file energy.cpp.