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37 /* This file is completely threadsafe - keep it that way! */
47 #include "gromacs/math/units.h"
48 #include "gromacs/math/utilities.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/topology/ifunc.h"
51 #include "gromacs/trajectory/energyframe.h"
52 #include "gromacs/utility/basedefinitions.h"
53 #include "gromacs/utility/cstringutil.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/smalloc.h"
56 #include "gromacs/utility/stringutil.h"
67 void done_ebin(t_ebin* eb)
69 for (int i = 0; i < eb->nener; i++)
71 sfree(eb->enm[i].name);
72 sfree(eb->enm[i].unit);
80 int get_ebin_space(t_ebin* eb, int nener, const char* const enm[], const char* unit)
88 srenew(eb->e, eb->nener);
89 srenew(eb->e_sim, eb->nener);
90 srenew(eb->enm, eb->nener);
91 for (i = index; (i < eb->nener); i++)
98 eb->e_sim[i].esum = 0;
99 eb->enm[i].name = gmx_strdup(enm[i - index]);
102 eb->enm[i].unit = gmx_strdup(unit);
106 /* Determine the unit from the longname.
107 * These units should have been defined in ifunc.c
108 * But even better would be if all interactions functions
109 * return energies and all non-interaction function
110 * entries would be removed from the ifunc array.
113 for (f = 0; f < F_NRE; f++)
115 if (strcmp(eb->enm[i].name, interaction_function[f].longname) == 0)
117 /* Only the terms in this list are not energies */
120 case F_DISRESVIOL: u = unit_length; break;
121 case F_ORIRESDEV: u = "obs"; break;
122 case F_TEMP: u = unit_temp_K; break;
124 case F_PRES: u = unit_pres_bar; break;
128 eb->enm[i].unit = gmx_strdup(u);
135 // ICC 19 -O3 -msse2 generates wrong code. Lower optimization levels
136 // and other SIMD levels seem fine, however.
138 # pragma intel optimization_level 2
140 void add_ebin(t_ebin* eb, int entryIndex, int nener, const real ener[], gmx_bool bSum)
143 double e, invmm, diff;
146 if ((entryIndex + nener > eb->nener) || (entryIndex < 0))
148 gmx_fatal(FARGS, "%s-%d: Energies out of range: entryIndex=%d nener=%d maxener=%d",
149 __FILE__, __LINE__, entryIndex, nener, eb->nener);
152 eg = &(eb->e[entryIndex]);
154 for (i = 0; (i < nener); i++)
161 egs = &(eb->e_sim[entryIndex]);
167 for (i = 0; (i < nener); i++)
170 eg[i].esum = ener[i];
171 egs[i].esum += ener[i];
176 invmm = (1.0 / m) / (m + 1.0);
178 for (i = 0; (i < nener); i++)
180 /* Value for this component */
183 /* first update sigma, then sum */
184 diff = eg[i].esum - m * e;
185 eg[i].eav += diff * diff * invmm;
193 // TODO It would be faster if this function was templated on both bSum
194 // and whether eb->nsum was zero, to lift the branches out of the loop
195 // over all possible energy terms, but that is true for a lot of the
196 // ebin and mdebin functionality, so we should do it all or nothing.
197 void add_ebin_indexed(t_ebin* eb,
199 gmx::ArrayRef<bool> shouldUse,
200 gmx::ArrayRef<const real> ener,
204 GMX_ASSERT(shouldUse.size() == ener.size(), "View sizes must match");
205 GMX_ASSERT(entryIndex + std::count(shouldUse.begin(), shouldUse.end(), true) <= eb->nener,
206 gmx::formatString("Energies out of range: entryIndex=%d nener=%td maxener=%d", entryIndex,
207 std::count(shouldUse.begin(), shouldUse.end(), true), eb->nener)
209 GMX_ASSERT(entryIndex >= 0, "Must have non-negative entry");
211 const int m = eb->nsum;
212 const double invmm = (m == 0) ? 0 : (1.0 / m) / (m + 1.0);
213 t_energy* energyEntry = &(eb->e[entryIndex]);
214 t_energy* simEnergyEntry = &(eb->e_sim[entryIndex]);
215 auto shouldUseIter = shouldUse.begin();
216 for (const auto& theEnergy : ener)
220 energyEntry->e = theEnergy;
225 energyEntry->eav = 0;
226 energyEntry->esum = theEnergy;
227 simEnergyEntry->esum += theEnergy;
231 /* first update sigma, then sum */
232 double diff = energyEntry->esum - m * theEnergy;
233 energyEntry->eav += diff * diff * invmm;
234 energyEntry->esum += theEnergy;
235 simEnergyEntry->esum += theEnergy;
245 void ebin_increase_count(int increment, t_ebin* eb, gmx_bool bSum)
247 eb->nsteps += increment;
248 eb->nsteps_sim += increment;
252 eb->nsum += increment;
253 eb->nsum_sim += increment;
257 void reset_ebin_sums(t_ebin* eb)
261 /* The actual sums are cleared when the next frame is stored */
264 void pr_ebin(FILE* fp, t_ebin* eb, int entryIndex, int nener, int nperline, int prmode, gmx_bool bPrHead)
272 if (entryIndex < 0 || entryIndex > eb->nener)
274 gmx_fatal(FARGS, "Invalid entryIndex in pr_ebin: %d", entryIndex);
276 int start = entryIndex;
277 if (nener > eb->nener)
279 gmx_fatal(FARGS, "Invalid nener in pr_ebin: %d", nener);
284 end = entryIndex + nener;
286 for (i = start; (i < end) && rc >= 0;)
291 for (j = 0; (j < nperline) && (i < end) && rc >= 0; j++, i++)
293 if (strncmp(eb->enm[i].name, "Pres", 4) == 0)
295 /* Print the pressure unit to avoid confusion */
296 sprintf(buf, "%s (%s)", eb->enm[i].name, unit_pres_bar);
297 rc = fprintf(fp, "%15s", buf);
301 rc = fprintf(fp, "%15s", eb->enm[i].name);
307 rc = fprintf(fp, "\n");
312 for (j = 0; (j < nperline) && (i < end) && rc >= 0; j++, i++)
316 case eprNORMAL: rc = fprintf(fp, " %12.5e", eb->e[i].e); break;
318 if (eb->nsum_sim > 0)
320 rc = fprintf(fp, " %12.5e", eb->e_sim[i].esum / eb->nsum_sim);
324 rc = fprintf(fp, " %-12s", "N/A");
327 default: gmx_fatal(FARGS, "Invalid print mode %d in pr_ebin", prmode);
332 rc = fprintf(fp, "\n");
337 gmx_fatal(FARGS, "Cannot write to logfile; maybe you are out of disk space?");