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39 extern real get_omega(real ekin,int *seed,FILE *fp,char *fn);
41 extern real get_q_inel(real ekin,real omega,int *seed,FILE *fp,char *fn);
43 extern real get_theta_el(real ekin,int *seed,FILE *fp,char *fn);
45 extern real cross_inel(real ekin,real rho,char *fn);
47 extern real cross_el(real ekin,real rho,char *fn);
49 extern real band_ener(int *seed,FILE *fp,char *fn);
51 extern void init_tables(int nfile,t_filenm fnm[], real rho);
52 /* Must be called before any of the table lookup thingies */
54 extern void test_tables(int *seed,char *fn,real rho);
56 /*******************************************************************
58 * Functions to make histograms
60 *******************************************************************/
62 enum { enormNO, enormFAC, enormNP, enormNR };
66 real minx,maxx,dx,dx_1;
71 extern t_histo *init_histo(int np,real minx,real maxx);
73 extern void done_histo(t_histo *h);
75 extern void add_histo(t_histo *h,real x,real y);
77 extern void dump_histo(t_histo *h,char *fn,char *title,char *xaxis,char *yaxis,
78 int enorm,real norm_fac);
81 /*******************************************************************
83 * Functions to analyse and monitor scattering
85 *******************************************************************/
95 extern void add_scatter_event(t_ana_scat *scatter,rvec pos,gmx_bool bInel,
98 extern void reset_ana_scat(t_ana_scat *scatter);
100 extern void done_scatter(t_ana_scat *scatter);
102 extern void analyse_scatter(t_ana_scat *scatter,t_histo *hmfp);
104 /*******************************************************************
106 * Functions to analyse structural changes
108 *******************************************************************/
115 rvec *d2_com,*d2_origin;
117 int nstruct,nparticle,maxparticle;
122 extern t_ana_struct *init_ana_struct(int nstep,int nsave,real timestep,
125 extern void done_ana_struct(t_ana_struct *anal);
127 extern void reset_ana_struct(t_ana_struct *anal);
129 extern void add_ana_struct(t_ana_struct *total,t_ana_struct *add);
131 extern void analyse_structure(t_ana_struct *anal,real t,rvec center,
132 rvec x[],int nparticle,real charge[]);
134 extern void dump_ana_struct(char *rmax,char *nion,char *gyr_com,
135 char *gyr_origin,t_ana_struct *anal,int nsim);
137 extern void dump_as_pdb(char *pdb,t_ana_struct *anal);
139 /*******************************************************************
141 * Functions to analyse energies
143 *******************************************************************/
145 enum { eCOUL, eREPULS, ePOT, eHOLE, eELECTRON, eLATTICE, eKIN, eTOT, eNR };
146 extern char *enms[eNR];
148 typedef real evec[eNR];
155 extern void add_ana_ener(t_ana_ener *ae,int nn,real e[]);
157 extern void dump_ana_ener(t_ana_ener *ae,int nsim,real dt,char *edump,
158 t_ana_struct *total);