public void InitialiseStretches(bool suppress = false)
{
Connection connection;
Stretch stretch;
Connection[] connections = connectionsDict.Values.ToArray();
int numStretches = connections.Length;
int[] stretchAtomNums = new int[numStretches * 2];
double[] stretchREqs = new double[numStretches];
double[] stretchKEqs = new double[numStretches];
for (int i = 0; i < numStretches; i++)
{
connection = connections[i];
stretch = GetStretchParameter(connection);
if (stretch == null)
{
if (!suppress)
{
throw new NoParameterException(typeof(Stretch), connection.atom0, connection.atom1);
}
continue;
}
stretchREqs[i] = stretch.req;
stretchKEqs[i] = stretch.keq;
stretchAtomNums[i * 2] = connection.atom0.index;
stretchAtomNums[i * 2 + 1] = connection.atom1.index;
}
Fortran.set_stretches(ref numStretches, stretchAtomNums, stretchREqs, stretchKEqs);
}