Psi4
Namespaces | Macros | Functions
interfrag_orient.cc File Reference

function moves the geometry of fragment B so that the interfragment coordinates have the given values More...

#include "frag.h"
#include "interfrag.h"
#include "v3d.h"
#include "print.h"
#include "globals.h"

Namespaces

 opt
 

Macros

#define EXTERN
 

Functions

void opt::zmat_point (double *A, double *B, double *C, double R_CD, double theta_BCD, double phi_ABCD, double *D)
 
void opt::rotate_vecs (double *w, double phi, double **v, int num_v)
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix. More...
 

Detailed Description

function moves the geometry of fragment B so that the interfragment coordinates have the given values

ndA = # of ref pts on A to worry about ndB = # of ref pts on B to worry about

Value at least

ndA ndB

1 1 R_AB 2 1 + theta_A 1 2 + theta_B 2 2 + theta_A + theta_B + fix tau 3 2 + phi_A

2 3 + phi_A + phi_B

returns true if successful, false if not

Macro Definition Documentation

#define EXTERN