src/contrib/ehdata.h

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