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37 /* This file is completely threadsafe - keep it that way! */
46 #include "gromacs/math/units.h"
47 #include "gromacs/math/utilities.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/topology/ifunc.h"
50 #include "gromacs/utility/cstringutil.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/smalloc.h"
63 int get_ebin_space(t_ebin
*eb
, int nener
, const char *enm
[], const char *unit
)
71 srenew(eb
->e
, eb
->nener
);
72 srenew(eb
->e_sim
, eb
->nener
);
73 srenew(eb
->enm
, eb
->nener
);
74 for (i
= index
; (i
< eb
->nener
); i
++)
81 eb
->e_sim
[i
].esum
= 0;
82 eb
->enm
[i
].name
= gmx_strdup(enm
[i
-index
]);
85 eb
->enm
[i
].unit
= gmx_strdup(unit
);
89 /* Determine the unit from the longname.
90 * These units should have been defined in ifunc.c
91 * But even better would be if all interactions functions
92 * return energies and all non-interaction function
93 * entries would be removed from the ifunc array.
96 for (f
= 0; f
< F_NRE
; f
++)
98 if (strcmp(eb
->enm
[i
].name
,
99 interaction_function
[f
].longname
) == 0)
101 /* Only the terms in this list are not energies */
104 case F_DISRESVIOL
: u
= unit_length
; break;
105 case F_ORIRESDEV
: u
= "obs"; break;
106 case F_TEMP
: u
= unit_temp_K
; break;
108 case F_PRES
: u
= unit_pres_bar
; break;
112 eb
->enm
[i
].unit
= gmx_strdup(u
);
119 void add_ebin(t_ebin
*eb
, int index
, int nener
, real ener
[], gmx_bool bSum
)
122 double e
, invmm
, diff
;
125 if ((index
+nener
> eb
->nener
) || (index
< 0))
127 gmx_fatal(FARGS
, "%s-%d: Energies out of range: index=%d nener=%d maxener=%d",
128 __FILE__
, __LINE__
, index
, nener
, eb
->nener
);
131 eg
= &(eb
->e
[index
]);
133 for (i
= 0; (i
< nener
); i
++)
140 egs
= &(eb
->e_sim
[index
]);
146 for (i
= 0; (i
< nener
); i
++)
149 eg
[i
].esum
= ener
[i
];
150 egs
[i
].esum
+= ener
[i
];
155 invmm
= (1.0/(double)m
)/((double)m
+1.0);
157 for (i
= 0; (i
< nener
); i
++)
159 /* Value for this component */
162 /* first update sigma, then sum */
163 diff
= eg
[i
].esum
- m
*e
;
164 eg
[i
].eav
+= diff
*diff
*invmm
;
172 void ebin_increase_count(t_ebin
*eb
, gmx_bool bSum
)
184 void reset_ebin_sums(t_ebin
*eb
)
188 /* The actual sums are cleared when the next frame is stored */
191 void pr_ebin(FILE *fp
, t_ebin
*eb
, int index
, int nener
, int nperline
,
192 int prmode
, gmx_bool bPrHead
)
203 gmx_fatal(FARGS
, "Invalid index in pr_ebin: %d", index
);
211 nener
= index
+ nener
;
213 for (i
= index
; (i
< nener
) && rc
>= 0; )
218 for (j
= 0; (j
< nperline
) && (i
< nener
) && rc
>= 0; j
++, i
++)
220 if (strncmp(eb
->enm
[i
].name
, "Pres", 4) == 0)
222 /* Print the pressure unit to avoid confusion */
223 sprintf(buf
, "%s (%s)", eb
->enm
[i
].name
, unit_pres_bar
);
224 rc
= fprintf(fp
, "%15s", buf
);
228 rc
= fprintf(fp
, "%15s", eb
->enm
[i
].name
);
234 rc
= fprintf(fp
, "\n");
239 for (j
= 0; (j
< nperline
) && (i
< nener
) && rc
>= 0; j
++, i
++)
243 case eprNORMAL
: ee
= eb
->e
[i
].e
; break;
244 case eprAVER
: ee
= eb
->e_sim
[i
].esum
/eb
->nsum_sim
; break;
245 default: gmx_fatal(FARGS
, "Invalid print mode %d in pr_ebin",
249 rc
= fprintf(fp
, " %12.5e", ee
);
253 rc
= fprintf(fp
, "\n");
258 gmx_fatal(FARGS
, "Cannot write to logfile; maybe you are out of disk space?");
263 int main(int argc
, char *argv
[])
272 char *ce
[NE
], *ct
[NT
], *cs
[NS
];
273 real e
[NE
], t
[NT
], s
[NS
];
277 for (i
= 0; (i
< NE
); i
++)
280 sprintf(buf
, "e%d", i
);
281 ce
[i
] = gmx_strdup(buf
);
283 ie
= get_ebin_space(eb
, NE
, ce
);
284 add_ebin(eb
, ie
, NE
, e
, 0);
285 for (i
= 0; (i
< NS
); i
++)
288 sprintf(buf
, "s%d", i
);
289 cs
[i
] = gmx_strdup(buf
);
291 is
= get_ebin_space(eb
, NS
, cs
);
292 add_ebin(eb
, is
, NS
, s
, 0);
293 for (i
= 0; (i
< NT
); i
++)
296 sprintf(buf
, "t%d", i
);
297 ct
[i
] = gmx_strdup(buf
);
299 it
= get_ebin_space(eb
, NT
, ct
);
300 add_ebin(eb
, it
, NT
, t
, 0);
303 pr_ebin(stdout
, eb
, 0, -1, 5, eprNORMAL
, 1);
305 printf("Average:\n");
306 pr_ebin(stdout
, eb
, ie
, NE
, 5, eprAVER
, 1);
307 pr_ebin(stdout
, eb
, is
, NS
, 3, eprAVER
, 1);
308 pr_ebin(stdout
, eb
, it
, NT
, 4, eprAVER
, 1);