Exemplo n.º 1
0
 public void write(Molecule newMolecule, String filename) {
   InputFileFormat.writeStringToDisk(this.toString(newMolecule), filename);
 }
Exemplo n.º 2
0
 /**
  * Writes out the GJF file to disk. Metadata not reproduced. Charge and multiplicity assumed to be
  * 1.
  */
 public void write(String filename) {
   InputFileFormat.writeStringToDisk(this.toString(), filename);
 }