Psi4
Namespaces | Functions
orient_fragment.cc File Reference

function which places one fragment into the coordinate system of another More...

#include <stdio.h>
#include <stdlib.h>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"
#include <math.h>
#include "psi4/psifiles.h"
#include "psi4/psi4-dec.h"
#include "psi4/libparallel/ParallelPrinter.h"
#include "psi4/physconst.h"

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 

Functions

void psi::orient_fragment (int natom_A, int natom_B, int P_A, int P_B, double **geom_A, double **geom_B, double **ref_coeff_A, double **ref_coeff_B, double R_AB, double theta_A, double theta_B, double tau, double phi_A, double phi_B, std::string out)
 

Detailed Description

function which places one fragment into the coordinate system of another

int natoms_A, natoms_B - number of atoms in each fragment int P_A, P_B - number of ref pts to worry about, less than 3 for linear fragments double **geom_A, double **geom_B - geometry of fragments A and B - geom B is changed double **ref_coeff_A, double **ref_coeff_B - linear combinations which specify reference atoms double R_AB - distance between reference atoms #1 on each fragment theta_A, theta_B, tau, chi-A, chi-B - interfragment angles