/** * gets value calculated from coordinates. requires atomRefs3 ro be set and * valid. then gets the angle between atomRefs3 0-1-2 * * @param molecule * owning molecule (all atoms must be in this) * @return the angle in degrees (NaN if cannot calculate) */ public double getCalculatedAngle(CMLMolecule molecule) { List<CMLAtom> atomList = this.getAtoms(molecule); return this.getCalculatedAngle(atomList); }
w.write("</tr>\n"); for (CMLAngle angle : angleList) { List<CMLAtom> atoms = angle.getAtoms(molecule); w.write("<tr>"); for (int i = 0; i < 3; i++) {