Data Types | |
type | mod_pdb_type::type_pdb_file |
Data type for storing binned data (eg. Radial distribution functions) More... | |
Modules | |
module | mod_pdb_type |
Module to define a pdb type and pdb reading and writing routine for tools. prepare_atom_protein routine has poor modularity making use in tools difficult. – could be merged later – need to add into protein object structure. | |
Functions/Subroutines | |
subroutine | mod_pdb_type::allocate_pdb_object (this, nlines) |
Create a new histogram instance. More... | |
integer function | mod_pdb_type::size_pdb (pdb_file) |
Function that runs through lines of a PDB file and calculates the number of ATOM or HETATM records which is returned. More... | |
subroutine | mod_pdb_type::fill_pdb_object (this, pdb_file) |
subroutine | mod_pdb_type::vdw_pdb_object (this) |
subroutine | mod_pdb_type::access_pdb_object (this, probe) |
subroutine | mod_pdb_type::write_pdb_file_object (this, irecord) |
Subroutine to write a pdb file. The format of the file created matches standard PDB columns, except that occupancy and b factor columns are widened. More... | |