Hi all,
I want to identify the molecule ID from atom ID stored in local anglelist. I code like following
for (n = 0; n < nanglelist; n++)
{
i1 = anglelist[n][0];
i2 = anglelist[n][1];
i3 = anglelist[n][2];
type = anglelist[n][3];
imol = molecule[i1];
if (molmap) imol = molmap[imol-idlo];
else imol–;
}
If this is correct for identifying the molecule ID. And I should know this inside the for loop.
Lynn