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36 /* This file is completely threadsafe - keep it that way! */
46 #include "gmx_fatal.h"
54 static real rms_ener(t_energy *e,int nsteps)
56 return sqrt(e->eav/nsteps);
68 int get_ebin_space(t_ebin *eb,int nener,const char *enm[],const char *unit)
76 srenew(eb->e,eb->nener);
77 srenew(eb->e_sim,eb->nener);
78 srenew(eb->enm,eb->nener);
79 for(i=index; (i<eb->nener); i++)
86 eb->e_sim[i].esum = 0;
87 eb->enm[i].name = strdup(enm[i-index]);
90 eb->enm[i].unit = strdup(unit);
94 /* Determine the unit from the longname.
95 * These units should have been defined in ifunc.c
96 * But even better would be if all interactions functions
97 * return energies and all non-interaction function
98 * entries would be removed from the ifunc array.
101 for(f=0; f<F_NRE; f++)
103 if (strcmp(eb->enm[i].name,
104 interaction_function[f].longname) == 0)
106 /* Only the terms in this list are not energies */
108 case F_DISRESVIOL: u = unit_length; break;
109 case F_ORIRESDEV: u = "obs"; break;
110 case F_TEMP: u = unit_temp_K; break;
111 case F_VTEMP: u = unit_temp_K; break;
113 case F_PRES: u = unit_pres_bar; break;
117 eb->enm[i].unit = strdup(u);
124 void add_ebin(t_ebin *eb,int index,int nener,real ener[],bool bSum)
127 double e,sum,sigma,invmm,diff;
130 if ((index+nener > eb->nener) || (index < 0))
132 gmx_fatal(FARGS,"%s-%d: Energies out of range: index=%d nener=%d maxener=%d",
133 __FILE__,__LINE__,index,nener,eb->nener);
136 eg = &(eb->e[index]);
138 for(i=0; (i<nener); i++)
145 egs = &(eb->e_sim[index]);
151 for(i=0; (i<nener); i++)
154 eg[i].esum = ener[i];
155 egs[i].esum += ener[i];
160 invmm = (1.0/(double)m)/((double)m+1.0);
162 for(i=0; (i<nener); i++)
164 /* Value for this component */
167 /* first update sigma, then sum */
168 diff = eg[i].esum - m*e;
169 eg[i].eav += diff*diff*invmm;
177 void ebin_increase_count(t_ebin *eb,bool bSum)
189 void reset_ebin_sums(t_ebin *eb)
193 /* The actual sums are cleared when the next frame is stored */
196 void pr_ebin(FILE *fp,t_ebin *eb,int index,int nener,int nperline,
197 int prmode,bool bPrHead)
208 gmx_fatal(FARGS,"Invalid index in pr_ebin: %d",index);
216 nener = index + nener;
218 for(i=index; (i<nener) && rc>=0; ) {
222 for(j=0; (j<nperline) && (i<nener) && rc>=0; j++,i++)
224 if (strncmp(eb->enm[i].name,"Pres",4) == 0)
226 /* Print the pressure unit to avoid confusion */
227 sprintf(buf,"%s (%s)",eb->enm[i].name,unit_pres_bar);
228 rc = fprintf(fp,"%15s",buf);
232 rc = fprintf(fp,"%15s",eb->enm[i].name);
238 rc = fprintf(fp,"\n");
243 for(j=0; (j<nperline) && (i<nener) && rc>=0; j++,i++)
246 case eprNORMAL: ee = eb->e[i].e; break;
247 case eprAVER: ee = eb->e_sim[i].esum/eb->nsum_sim; break;
248 default: gmx_fatal(FARGS,"Invalid print mode %d in pr_ebin",prmode);
251 rc = fprintf(fp," %12.5e",ee);
255 rc = fprintf(fp,"\n");
260 gmx_fatal(FARGS,"Cannot write to logfile; maybe you are out of quota?");
265 int main(int argc,char *argv[])
274 char *ce[NE],*ct[NT],*cs[NS];
275 real e[NE],t[NT],s[NS];
279 for(i=0; (i<NE); i++) {
281 sprintf(buf,"e%d",i);
284 ie=get_ebin_space(eb,NE,ce);
285 add_ebin(eb,ie,NE,e,0);
286 for(i=0; (i<NS); i++) {
288 sprintf(buf,"s%d",i);
291 is=get_ebin_space(eb,NS,cs);
292 add_ebin(eb,is,NS,s,0);
293 for(i=0; (i<NT); i++) {
295 sprintf(buf,"t%d",i);
298 it=get_ebin_space(eb,NT,ct);
299 add_ebin(eb,it,NT,t,0);
302 pr_ebin(stdout,eb,0,-1,5,eprNORMAL,1);
304 printf("Average:\n");
305 pr_ebin(stdout,eb,ie,NE,5,eprAVER,1);
306 pr_ebin(stdout,eb,is,NS,3,eprAVER,1);
307 pr_ebin(stdout,eb,it,NT,4,eprAVER,1);