public String toString(Molecule molecule) {
// write header
String returnString =
String.format(
"%%mem=%dGB\n%%nprocshared=%d\n#p geom=connect %s/genecp empiricaldispersion=gd3bj opt\n",
mem, nprocshared, method);
returnString += "\ntitle\n\n0 1\n";
// write geometry
returnString = returnString + molecule.getGJFstring() + "\n";
// initialize some variables
Atom fromAtom = null;
Atom toAtom = null;
Integer fromAtomNumber = 0;
Integer toAtomNumber = 0;
Double bondOrder = 0.0;
DefaultWeightedEdge thisEdge = null;
// read connectivity data into parallel arrays
ArrayList<Integer> fromAtoms = new ArrayList<Integer>();
ArrayList<Integer> toAtoms = new ArrayList<Integer>();
ArrayList<Double> bondOrders = new ArrayList<Double>();
ArrayList<Boolean> visited = new ArrayList<Boolean>();
for (DefaultWeightedEdge e : molecule.connectivity.edgeSet()) {
fromAtom = molecule.connectivity.getEdgeSource(e);
fromAtomNumber = molecule.contents.indexOf(fromAtom) + 1;
toAtom = molecule.connectivity.getEdgeTarget(e);
toAtomNumber = molecule.contents.indexOf(toAtom) + 1;
bondOrder = molecule.connectivity.getEdgeWeight(e);
fromAtoms.add(fromAtomNumber);
toAtoms.add(toAtomNumber);
bondOrders.add(bondOrder);
visited.add(false);
}
// write connectivity data
for (int i = 0; i < molecule.contents.size(); i++) {
returnString = returnString + (i + 1) + " ";
for (int j = 0; j < fromAtoms.size(); j++) {
if (fromAtoms.get(j) == i + 1 && visited.get(j) == false) {
returnString =
returnString + toAtoms.get(j) + " " + String.format("%.1f ", bondOrders.get(j));
visited.set(j, true);
}
if (toAtoms.get(j) == i + 1 && visited.get(j) == false) {
returnString =
returnString + fromAtoms.get(j) + " " + String.format("%.1f ", bondOrders.get(j));
visited.set(j, true);
}
}
returnString = returnString + "\n";
}
// write footer
returnString += String.format("\n@%s\n\n", basis);
return returnString;
}
private ArrayList<Integer> findRanges() {
int rowsPerRange = (int) Math.ceil((grid.size()) / (double) threads);
ArrayList<Integer> ranges = new ArrayList<Integer>();
int startRow = 0, endRow = rowsPerRange;
for (int i = 0; i < threads; i++) {
ranges.add(startRow);
ranges.add(endRow);
startRow = endRow;
;
endRow += rowsPerRange;
}
ranges.set(ranges.size() - 1, Math.min(grid.size(), ranges.get(ranges.size() - 1)));
System.out.println(ranges);
return ranges;
}