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38 /* This file is completely threadsafe - keep it that way! */
48 #include "gmx_fatal.h"
65 int get_ebin_space(t_ebin *eb,int nener,const char *enm[],const char *unit)
73 srenew(eb->e,eb->nener);
74 srenew(eb->e_sim,eb->nener);
75 srenew(eb->enm,eb->nener);
76 for(i=index; (i<eb->nener); i++)
83 eb->e_sim[i].esum = 0;
84 eb->enm[i].name = strdup(enm[i-index]);
87 eb->enm[i].unit = strdup(unit);
91 /* Determine the unit from the longname.
92 * These units should have been defined in ifunc.c
93 * But even better would be if all interactions functions
94 * return energies and all non-interaction function
95 * entries would be removed from the ifunc array.
98 for(f=0; f<F_NRE; f++)
100 if (strcmp(eb->enm[i].name,
101 interaction_function[f].longname) == 0)
103 /* Only the terms in this list are not energies */
105 case F_DISRESVIOL: u = unit_length; break;
106 case F_ORIRESDEV: u = "obs"; break;
107 case F_TEMP: u = unit_temp_K; break;
108 case F_VTEMP: u = unit_temp_K; break;
110 case F_PRES: u = unit_pres_bar; break;
114 eb->enm[i].unit = strdup(u);
121 void add_ebin(t_ebin *eb,int index,int nener,real ener[],gmx_bool bSum)
124 double e,sum,sigma,invmm,diff;
127 if ((index+nener > eb->nener) || (index < 0))
129 gmx_fatal(FARGS,"%s-%d: Energies out of range: index=%d nener=%d maxener=%d",
130 __FILE__,__LINE__,index,nener,eb->nener);
133 eg = &(eb->e[index]);
135 for(i=0; (i<nener); i++)
142 egs = &(eb->e_sim[index]);
148 for(i=0; (i<nener); i++)
151 eg[i].esum = ener[i];
152 egs[i].esum += ener[i];
157 invmm = (1.0/(double)m)/((double)m+1.0);
159 for(i=0; (i<nener); i++)
161 /* Value for this component */
164 /* first update sigma, then sum */
165 diff = eg[i].esum - m*e;
166 eg[i].eav += diff*diff*invmm;
174 void ebin_increase_count(t_ebin *eb,gmx_bool bSum)
186 void reset_ebin_sums(t_ebin *eb)
190 /* The actual sums are cleared when the next frame is stored */
193 void pr_ebin(FILE *fp,t_ebin *eb,int index,int nener,int nperline,
194 int prmode,gmx_bool bPrHead)
205 gmx_fatal(FARGS,"Invalid index in pr_ebin: %d",index);
213 nener = index + nener;
215 for(i=index; (i<nener) && rc>=0; )
220 for(j=0; (j<nperline) && (i<nener) && rc>=0; j++,i++)
222 if (strncmp(eb->enm[i].name,"Pres",4) == 0)
224 /* Print the pressure unit to avoid confusion */
225 sprintf(buf,"%s (%s)",eb->enm[i].name,unit_pres_bar);
226 rc = fprintf(fp,"%15s",buf);
230 rc = fprintf(fp,"%15s",eb->enm[i].name);
236 rc = fprintf(fp,"\n");
241 for(j=0; (j<nperline) && (i<nener) && rc>=0; j++,i++)
244 case eprNORMAL: ee = eb->e[i].e; break;
245 case eprAVER: ee = eb->e_sim[i].esum/eb->nsum_sim; break;
246 default: gmx_fatal(FARGS,"Invalid print mode %d in pr_ebin",
250 rc = fprintf(fp," %12.5e",ee);
254 rc = fprintf(fp,"\n");
259 gmx_fatal(FARGS,"Cannot write to logfile; maybe you are out of disk space?");
264 int main(int argc,char *argv[])
273 char *ce[NE],*ct[NT],*cs[NS];
274 real e[NE],t[NT],s[NS];
278 for(i=0; (i<NE); i++) {
280 sprintf(buf,"e%d",i);
283 ie=get_ebin_space(eb,NE,ce);
284 add_ebin(eb,ie,NE,e,0);
285 for(i=0; (i<NS); i++) {
287 sprintf(buf,"s%d",i);
290 is=get_ebin_space(eb,NS,cs);
291 add_ebin(eb,is,NS,s,0);
292 for(i=0; (i<NT); i++) {
294 sprintf(buf,"t%d",i);
297 it=get_ebin_space(eb,NT,ct);
298 add_ebin(eb,it,NT,t,0);
301 pr_ebin(stdout,eb,0,-1,5,eprNORMAL,1);
303 printf("Average:\n");
304 pr_ebin(stdout,eb,ie,NE,5,eprAVER,1);
305 pr_ebin(stdout,eb,is,NS,3,eprAVER,1);
306 pr_ebin(stdout,eb,it,NT,4,eprAVER,1);