ProjectAten

This example shows how to print out the z-matrix for the current model, using the relevant accessors for the Model variable.

# Get the current model and then its z-matrix
Model m = aten.model;
    ZMatrix zmat = m.zMatrix;

# Print out z-matrix connectivities
for (ZMatrixElement zel = zmat.elements; zel; ++zel)
{
    if (zel.torsionAtom) printf("%-4s %-4i %-6s %-4i %-6s %-4i %-6s\n", zel.atom[1].symbol, zel.atom[2].id, zel.distanceName, zel.atom[3].id, zel.angleName, zel.atom[4].id, zel.torsionName);
    else if (zel.angleAtom) printf("%-4s %-4i %-6s %-4i %-6s\n", zel.atom[1].symbol, zel.atom[2].id, zel.distanceName, zel.atom[3].id, zel.angleName);
    else if (zel.distanceAtom) printf("%-4s %-4i %-6s\n", zel.atom[1].symbol, zel.atom[2].id, zel.distanceName);
    else printf("%-4s\n", zel.atom[1].symbol);
}

# Blank line for formatting purposes
printf("\n");

# Print out z-matrix variables
for (int n=1; n<=zmat.nDistances; ++n) printf("%-6s  %f\n", zmat.distanceNames[n], zmat.distances[n]);
for (int n=1; n<=zmat.nAngles; ++n) printf("%-6s  %f\n", zmat.angleNames[n], zmat.angles[n]);
for (int n=1; n<=zmat.nTorsions; ++n) printf("%-6s  %f\n", zmat.torsionNames[n], zmat.torsions[n]);