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insint.c

/*******************************************************************************
*                                                                              *
*                                   Viewmol                                    *
*                                                                              *
*                               I N S I N T . C                                *
*                                                                              *
*                 Copyright (c) Joerg-R. Hill, October 2003                    *
*                                                                              *
********************************************************************************
*
* $Id: insint.c,v 1.6 2003/11/07 11:05:10 jrh Exp $
* $Log: insint.c,v $
* Revision 1.6  2003/11/07 11:05:10  jrh
* Release 2.4
*
* Revision 1.5  2000/12/10 15:09:30  jrh
* Release 2.3
*
* Revision 1.4  1999/05/24 01:26:03  jrh
* Release 2.2.1
*
* Revision 1.3  1999/02/07 21:50:39  jrh
* Release 2.2
*
* Revision 1.2  1998/01/26 00:48:09  jrh
* Release 2.1
*
* Revision 1.1  1996/12/10  18:41:30  jrh
* Initial revision
*
*/
#include<math.h>
#include "viewmol.h"

extern struct WINDOW windows[];
extern struct MOLECULE *molecules;
extern double temp;

void makeINSIntensity(void)
{
  struct MOLECULE *mol;
  double pi, h, c, bk, amu, cotfac, qfac;
  int na;
  register double f, rll, smax;
  register int i, j, k;

/* This subroutine computes inelastic neutron scattering intensities */

  mol=&molecules[windows[SPECTRUM].set];
  pi=4.0*atan(1.0);
  h=6.626176e-34;
  c=2.99792458e10;
  bk=1.380662e-23;
  amu=1.6605655e-27;
  if (temp > 0.0)
    cotfac=h*c/(2.0*bk*temp);
  else
    cotfac=h*c/(2.0*bk*0.001);
  qfac=h*1.e20/(4.0*pi*pi*c*amu);

  smax=0.0;
  na=0;
  for (i=0; i<mol->na; i++)
  {
    if (mol->atoms[i].flags & ORIGINAL) na++;
  }
  for (i=0; i<3*na; i++)
  {
    mol->normal_modes[i].ins_intensity=0.0;
    if (mol->normal_modes[i].wavenumber > 10.0)
    {
      f=sqrt(qfac/(2.0*mol->normal_modes[i].wavenumber)
       /tanh(cotfac*mol->normal_modes[i].wavenumber));
      k=0;
      for (j=0; j<na; j++)
      {
        rll=sqrt(mol->cnm[i+mol->nmodes*k]*mol->cnm[i+mol->nmodes*k]
                +mol->cnm[i+mol->nmodes*(k+1)]*mol->cnm[i+mol->nmodes*(k+1)]
                +mol->cnm[i+mol->nmodes*(k+2)]*mol->cnm[i+mol->nmodes*(k+2)]);
        k+=3;
        mol->normal_modes[i].ins_intensity+=mol->atoms[j].neutronScatterfac*rll;
      }
      mol->normal_modes[i].ins_intensity*=f;
      smax=smax > mol->normal_modes[i].ins_intensity 
          ? smax : mol->normal_modes[i].ins_intensity;
    }
  }
  for (i=0; i<3*na; i++)
  {
    if (smax == 0.0)
      mol->normal_modes[i].rel_ins_intensity=0.0;
    else
      mol->normal_modes[i].rel_ins_intensity=100.0*mol->normal_modes[i].ins_intensity/smax;
  }
}

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