write_atom.m
- This function imports a .xyz|.gro|.pdb file and puts the data in the structure variable called atom
- Not finished for all writing functions yet... Tested 15/04/2017
Contents
Version
2.11
Contact
Please report problems/bugs to michael.holmboe@umu.se
Examples
- atom = write_atom(atom,Box_dim,'molecule.gro')
- atom = write_atom(atom,Box_dim,'molecule.pdb')
- atom = write_atom(atom,Box_dim,'molecule.xyz')
- atom = write_atom(atom,Box_dim,'molecule.pqr')
- atom = write_atom(atom,Box_dim,'molecule.mol2')
- atom = write_atom(atom,Box_dim,'molecule.cif')
- atom = write_atom(atom,Box_dim,'molecule.sdf')
- atom = write_atom(atom,Box_dim,'molecule.itp')
function atom = write_atom(atom,Box_dim,filename,varargin) if iscell(filename) filename=char(filename); end if regexp(filename,'.gro') > 1 disp('Will try to write a .gro file'); atom=write_atom_gro(atom,Box_dim,filename); elseif regexp(filename,'.pdb') > 1 disp('Will try to write a .pdb file'); atom=write_atom_pdb(atom,Box_dim,filename); elseif regexp(filename,'.xyz') > 1 disp('Will try to write a .xyz file'); atom=write_atom_xyz(atom,Box_dim,filename); elseif regexp(filename,'.mol2') > 1 disp('Will try to write a .mol2 file'); atom=write_atom_mol2(atom,Box_dim,filename); elseif regexp(filename,'.pqr') > 1 disp('Will try to write a .pqr file'); atom=write_atom_pqr(atom,Box_dim,filename); elseif regexp(filename,'.cif') > 1 disp('Will try to write a .cif file'); atom=write_atom_cif(atom,Box_dim,filename); elseif regexp(filename,'.sdf') > 1 disp('Will try to write a .sdf file'); atom=write_atom_sdf(atom,Box_dim,filename); elseif regexp(filename,'.itp') > 1 disp('Will try to write a .itp file'); atom=write_atom_itp(atom,Box_dim,filename); end