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35 /* This file is completely threadsafe - keep it that way! */
38 #include "df_history.h"
40 #include "gromacs/legacyheaders/types/state.h"
41 #include "gromacs/utility/smalloc.h"
43 void init_df_history(df_history_t
*dfhist
, int nlambda
)
47 dfhist
->nlambda
= nlambda
;
53 snew(dfhist
->sum_weights
, dfhist
->nlambda
);
54 snew(dfhist
->sum_dg
, dfhist
->nlambda
);
55 snew(dfhist
->sum_minvar
, dfhist
->nlambda
);
56 snew(dfhist
->sum_variance
, dfhist
->nlambda
);
57 snew(dfhist
->n_at_lam
, dfhist
->nlambda
);
58 snew(dfhist
->wl_histo
, dfhist
->nlambda
);
60 /* allocate transition matrices here */
61 snew(dfhist
->Tij
, dfhist
->nlambda
);
62 snew(dfhist
->Tij_empirical
, dfhist
->nlambda
);
64 /* allocate accumulators for various transition matrix
65 free energy methods here */
66 snew(dfhist
->accum_p
, dfhist
->nlambda
);
67 snew(dfhist
->accum_m
, dfhist
->nlambda
);
68 snew(dfhist
->accum_p2
, dfhist
->nlambda
);
69 snew(dfhist
->accum_m2
, dfhist
->nlambda
);
71 for (i
= 0; i
< dfhist
->nlambda
; i
++)
73 snew(dfhist
->Tij
[i
], dfhist
->nlambda
);
74 snew(dfhist
->Tij_empirical
[i
], dfhist
->nlambda
);
75 snew((dfhist
->accum_p
)[i
], dfhist
->nlambda
);
76 snew((dfhist
->accum_m
)[i
], dfhist
->nlambda
);
77 snew((dfhist
->accum_p2
)[i
], dfhist
->nlambda
);
78 snew((dfhist
->accum_m2
)[i
], dfhist
->nlambda
);
83 void copy_df_history(df_history_t
*df_dest
, df_history_t
*df_source
)
87 /* Currently, there should not be any difference in nlambda between the two,
88 but this is included for completeness for potential later functionality */
89 df_dest
->nlambda
= df_source
->nlambda
;
90 df_dest
->bEquil
= df_source
->bEquil
;
91 df_dest
->wl_delta
= df_source
->wl_delta
;
93 for (i
= 0; i
< df_dest
->nlambda
; i
++)
95 df_dest
->sum_weights
[i
] = df_source
->sum_weights
[i
];
96 df_dest
->sum_dg
[i
] = df_source
->sum_dg
[i
];
97 df_dest
->sum_minvar
[i
] = df_source
->sum_minvar
[i
];
98 df_dest
->sum_variance
[i
] = df_source
->sum_variance
[i
];
99 df_dest
->n_at_lam
[i
] = df_source
->n_at_lam
[i
];
100 df_dest
->wl_histo
[i
] = df_source
->wl_histo
[i
];
103 for (i
= 0; i
< df_dest
->nlambda
; i
++)
105 for (j
= 0; j
< df_dest
->nlambda
; j
++)
107 df_dest
->accum_p
[i
][j
] = df_source
->accum_p
[i
][j
];
108 df_dest
->accum_m
[i
][j
] = df_source
->accum_m
[i
][j
];
109 df_dest
->accum_p2
[i
][j
] = df_source
->accum_p2
[i
][j
];
110 df_dest
->accum_m2
[i
][j
] = df_source
->accum_m2
[i
][j
];
111 df_dest
->Tij
[i
][j
] = df_source
->Tij
[i
][j
];
112 df_dest
->Tij_empirical
[i
][j
] = df_source
->Tij_empirical
[i
][j
];
117 void done_df_history(df_history_t
*dfhist
)
121 if (dfhist
->nlambda
> 0)
123 sfree(dfhist
->n_at_lam
);
124 sfree(dfhist
->wl_histo
);
125 sfree(dfhist
->sum_weights
);
126 sfree(dfhist
->sum_dg
);
127 sfree(dfhist
->sum_minvar
);
128 sfree(dfhist
->sum_variance
);
130 for (i
= 0; i
< dfhist
->nlambda
; i
++)
132 sfree(dfhist
->Tij
[i
]);
133 sfree(dfhist
->Tij_empirical
[i
]);
134 sfree(dfhist
->accum_p
[i
]);
135 sfree(dfhist
->accum_m
[i
]);
136 sfree(dfhist
->accum_p2
[i
]);
137 sfree(dfhist
->accum_m2
[i
]);
142 dfhist
->wl_delta
= 0;