src/contrib/ehdata.h

   1 /*
   2  * $Id: ehdata.h,v 1.8 2003/11/17 21:50:46 spoel Exp $
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
  17  * modify it under the terms of the GNU General Public License
  18  * as published by the Free Software Foundation; either version 2
  19  * of the License, or (at your option) any later version.
  20  *
  21  * If you want to redistribute modifications, please consider that
  22  * scientific software is very special. Version control is crucial -
  23  * bugs must be traceable. We will be happy to consider code for
  24  * inclusion in the official distribution, but derived work must not
  25  * be called official GROMACS. Details are found in the README & COPYING
  26  * files - if they are missing, get the official version at www.gromacs.org.
  27  *
  28  * To help us fund GROMACS development, we humbly ask that you cite
  29  * the papers on the package - you can find them in the top README file.
  30  *
  31  * For more info, check our website at http://www.gromacs.org
  32  *
  33  * And Hey:
  34  * Good gRace! Old Maple Actually Chews Slate
  35  */
  36
  37 extern real get_omega(real ekin,int *seed,FILE *fp,char *fn);
  38
  39 extern real get_q_inel(real ekin,real omega,int *seed,FILE *fp,char *fn);
  40
  41 extern real get_theta_el(real ekin,int *seed,FILE *fp,char *fn);
  42
  43 extern real cross_inel(real ekin,real rho,char *fn);
  44
  45 extern real cross_el(real ekin,real rho,char *fn);
  46
  47 extern real band_ener(int *seed,FILE *fp,char *fn);
  48
  49 extern void init_tables(int nfile,t_filenm fnm[], real rho);
  50 /* Must be called before any of the table lookup thingies */
  51
  52 extern void test_tables(int *seed,char *fn,real rho);
  53
  54 /*******************************************************************
  55  *
  56  * Functions to make histograms
  57  *
  58  *******************************************************************/
  59
  60 enum { enormNO, enormFAC, enormNP, enormNR };
  61
  62 typedef struct {
  63   int np;
  64   real minx,maxx,dx,dx_1;
  65   real *y;
  66   int  *nh;
  67 } t_histo;
  68
  69 extern t_histo *init_histo(int np,real minx,real maxx);
  70
  71 extern void done_histo(t_histo *h);
  72
  73 extern void add_histo(t_histo *h,real x,real y);
  74
  75 extern void dump_histo(t_histo *h,char *fn,char *title,char *xaxis,char *yaxis,
  76                        int enorm,real norm_fac);
  77
  78
  79 /*******************************************************************
  80  *
  81  * Functions to analyse and monitor scattering
  82  *
  83  *******************************************************************/
  84
  85 typedef struct {
  86   int  np,maxp;
  87   real *time;
  88   real *ekin;
  89   gmx_bool *bInel;
  90   rvec *pos;
  91 } t_ana_scat;
  92
  93 extern void add_scatter_event(t_ana_scat *scatter,rvec pos,gmx_bool bInel,
  94                               real t,real ekin);
  95
  96 extern void reset_ana_scat(t_ana_scat *scatter);
  97
  98 extern void done_scatter(t_ana_scat *scatter);
  99
 100 extern void analyse_scatter(t_ana_scat *scatter,t_histo *hmfp);
 101
 102 /*******************************************************************
 103  *
 104  * Functions to analyse structural changes
 105  *
 106  *******************************************************************/
 107
 108 typedef struct {
 109   int  nanal,index;
 110   real dt;
 111   real *t;
 112   real *maxdist;
 113   rvec *d2_com,*d2_origin;
 114   int  *nion;
 115   int  nstruct,nparticle,maxparticle;
 116   rvec *q;
 117   rvec **x;
 118 } t_ana_struct;
 119
 120 extern t_ana_struct *init_ana_struct(int nstep,int nsave,real timestep,
 121                                      int maxparticle);
 122
 123 extern void done_ana_struct(t_ana_struct *anal);
 124
 125 extern void reset_ana_struct(t_ana_struct *anal);
 126
 127 extern void add_ana_struct(t_ana_struct *total,t_ana_struct *add);
 128
 129 extern void analyse_structure(t_ana_struct *anal,real t,rvec center,
 130                               rvec x[],int nparticle,real charge[]);
 131
 132 extern void dump_ana_struct(char *rmax,char *nion,char *gyr_com,
 133                             char *gyr_origin,t_ana_struct *anal,int nsim);
 134
 135 extern void dump_as_pdb(char *pdb,t_ana_struct *anal);
 136
 137 /*******************************************************************
 138  *
 139  * Functions to analyse energies
 140  *
 141  *******************************************************************/
 142
 143 enum { eCOUL, eREPULS, ePOT, eHOLE, eELECTRON, eLATTICE, eKIN, eTOT, eNR };
 144 extern char *enms[eNR];
 145
 146 typedef real evec[eNR];
 147
 148 typedef struct {
 149   int  nx,maxx;
 150   evec *e;
 151 } t_ana_ener;
 152
 153 extern void add_ana_ener(t_ana_ener *ae,int nn,real e[]);
 154
 155 extern void dump_ana_ener(t_ana_ener *ae,int nsim,real dt,char *edump,
 156                           t_ana_struct *total);
 157