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37 /* This file is completely threadsafe - keep it that way! */
47 #include "gmx_fatal.h"
51 #include "gromacs/math/utilities.h"
64 int get_ebin_space(t_ebin *eb, int nener, const char *enm[], const char *unit)
72 srenew(eb->e, eb->nener);
73 srenew(eb->e_sim, eb->nener);
74 srenew(eb->enm, eb->nener);
75 for (i = index; (i < eb->nener); i++)
82 eb->e_sim[i].esum = 0;
83 eb->enm[i].name = strdup(enm[i-index]);
86 eb->enm[i].unit = strdup(unit);
90 /* Determine the unit from the longname.
91 * These units should have been defined in ifunc.c
92 * But even better would be if all interactions functions
93 * return energies and all non-interaction function
94 * entries would be removed from the ifunc array.
97 for (f = 0; f < F_NRE; f++)
99 if (strcmp(eb->enm[i].name,
100 interaction_function[f].longname) == 0)
102 /* 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;
109 case F_PRES: u = unit_pres_bar; break;
113 eb->enm[i].unit = strdup(u);
120 void add_ebin(t_ebin *eb, int index, int nener, real ener[], gmx_bool bSum)
123 double e, sum, sigma, invmm, diff;
126 if ((index+nener > eb->nener) || (index < 0))
128 gmx_fatal(FARGS, "%s-%d: Energies out of range: index=%d nener=%d maxener=%d",
129 __FILE__, __LINE__, index, nener, eb->nener);
132 eg = &(eb->e[index]);
134 for (i = 0; (i < nener); i++)
141 egs = &(eb->e_sim[index]);
147 for (i = 0; (i < nener); i++)
150 eg[i].esum = ener[i];
151 egs[i].esum += ener[i];
156 invmm = (1.0/(double)m)/((double)m+1.0);
158 for (i = 0; (i < nener); i++)
160 /* Value for this component */
163 /* first update sigma, then sum */
164 diff = eg[i].esum - m*e;
165 eg[i].eav += diff*diff*invmm;
173 void ebin_increase_count(t_ebin *eb, gmx_bool bSum)
185 void reset_ebin_sums(t_ebin *eb)
189 /* The actual sums are cleared when the next frame is stored */
192 void pr_ebin(FILE *fp, t_ebin *eb, int index, int nener, int nperline,
193 int prmode, gmx_bool bPrHead)
204 gmx_fatal(FARGS, "Invalid index in pr_ebin: %d", index);
212 nener = index + nener;
214 for (i = index; (i < nener) && rc >= 0; )
219 for (j = 0; (j < nperline) && (i < nener) && rc >= 0; j++, i++)
221 if (strncmp(eb->enm[i].name, "Pres", 4) == 0)
223 /* Print the pressure unit to avoid confusion */
224 sprintf(buf, "%s (%s)", eb->enm[i].name, unit_pres_bar);
225 rc = fprintf(fp, "%15s", buf);
229 rc = fprintf(fp, "%15s", eb->enm[i].name);
235 rc = fprintf(fp, "\n");
240 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++)
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++)
289 sprintf(buf, "s%d", i);
292 is = get_ebin_space(eb, NS, cs);
293 add_ebin(eb, is, NS, s, 0);
294 for (i = 0; (i < NT); i++)
297 sprintf(buf, "t%d", i);
300 it = get_ebin_space(eb, NT, ct);
301 add_ebin(eb, it, NT, t, 0);
304 pr_ebin(stdout, eb, 0, -1, 5, eprNORMAL, 1);
306 printf("Average:\n");
307 pr_ebin(stdout, eb, ie, NE, 5, eprAVER, 1);
308 pr_ebin(stdout, eb, is, NS, 3, eprAVER, 1);
309 pr_ebin(stdout, eb, it, NT, 4, eprAVER, 1);