1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463

use std::{borrow::Borrow, num::NonZeroUsize};
use crate::histogram::*;
use super::{
    glue_writer::*,
    glue_helper::{
        ln_to_log10,
        log10_to_ln
    },
    LogBase
};

#[cfg(feature = "serde_support")]
use serde::{Serialize, Deserialize};

pub trait GlueAble<H>{
    fn push_glue_entry(&self, job: &mut GlueJob<H>)
    {
        self.push_glue_entry_ignoring(job, &[])
    }

    fn push_glue_entry_ignoring(
        &self, 
        job: &mut GlueJob<H>,
        ignore_idx: &[usize]
    );
}

#[derive(Clone, Copy, Debug)]
#[cfg_attr(feature = "serde_support", derive(Serialize, Deserialize))]
pub enum SimulationType{
    WangLandau1T = 0,
    WangLandau1TAdaptive = 1,
    Entropic = 2,
    EntropicAdaptive = 3,
    REWL = 4,
    REES = 5,
    Unknown = 6
}

impl SimulationType
{
    /// # Name of simulation type as &str
    pub fn name(self) -> &'static str
    {
        match self{
            Self::Entropic => "Entropic",
            Self::WangLandau1T => "WangLandau1T",
            Self::EntropicAdaptive => "EntropicAdaptive",
            Self::WangLandau1TAdaptive => "WangLandau1TAdaptive",
            Self::REES => "REES",
            Self::REWL => "REWL",
            Self::Unknown => "Unknown"
        }
    }

    pub(crate) fn from_usize(num: usize) -> Self
    {
        match num{
            0 => Self::WangLandau1T,
            1 => Self::WangLandau1TAdaptive,
            2 => Self::Entropic,
            3 => Self::EntropicAdaptive,
            4 => Self::REWL,
            5 => Self::REES,
            6 => Self::Unknown,
            _ => unreachable!()
        }
    } 
}

pub(crate) struct AccumulatedIntervalStats{
    worst_log_progress: f64,
    worst_missing_steps_progress: u64,
    log_progress_counter: u32,
    missing_steps_progress_counter: u32,
    unknown_progress_counter: u32,
    interval_sim_type_counter: [usize; 7],
    total_rejected_steps: u64,
    total_accepted_steps: u64,
    total_proposed_replica_exchanges: u64,
    total_replica_exchanges: u64,
    potential_for_replica_exchanges: bool,
    potential_for_proposed_replica_exchanges: bool
}

impl AccumulatedIntervalStats{

    pub(crate) fn write<W: std::io::Write>(&self, mut writer: W) -> std::io::Result<()>
    {
        let total_intervals: usize = self
            .interval_sim_type_counter
            .iter()
            .sum();
        writeln!(writer, "#Accumulated Stats of {total_intervals} Intervals")?;
        if self.log_progress_counter > 0 {
            writeln!(
                writer,
                "#Worst log progress: {} - out of {} intervals that tracked log progress",
                self.worst_log_progress,
                self.log_progress_counter
            )?;
        }
        if self.missing_steps_progress_counter > 0 {
            writeln!(
                writer,
                "#Worst missing steps progress: {} - out of {} intervals that tracked missing steps progress",
                self.worst_missing_steps_progress,
                self.missing_steps_progress_counter
            )?;
        }
        if self.unknown_progress_counter > 0 {
            writeln!(writer, "# {} Intervals had unknown progress", self.unknown_progress_counter)?
        }
        
        for (index, &amount) in self.interval_sim_type_counter.iter().enumerate()
        {
            if amount > 0 {
                let sim_type = SimulationType::from_usize(index);
                writeln!(writer, "#{} contributed {} intervals", sim_type.name(), amount)?;
            }
        }

        let a = self.total_accepted_steps;
        let r = self.total_rejected_steps;
        let total = a + r;
        writeln!(writer, "#TOTAL: {a} accepted and {r} rejected steps, which makes a total of {total} steps")?;
        let a_rate = a as f64 / total as f64;
        writeln!(writer, "#TOTAL acceptance rate {a_rate}")?;
        let r_rate = r as f64 / total as f64;
        writeln!(writer, "#TOTAL rejection rate {r_rate}")?;

        if self.potential_for_replica_exchanges {
            writeln!(writer, "#TOTAL performed replica exchanges: {}", self.total_replica_exchanges)?;
        }
        if self.potential_for_proposed_replica_exchanges
        {
            writeln!(writer, "#TOTAL proposed replica exchanges: {}", self.total_proposed_replica_exchanges)?;
            if self.potential_for_replica_exchanges{
                let rate = self.total_replica_exchanges as f64 / self.total_proposed_replica_exchanges as f64;
                writeln!(writer, "#rate of accepting replica exchanges: {rate}")?;
            }
        }
        Ok(())
    }

    pub(crate) fn generate_stats(interval_stats: &[IntervalSimStats]) -> Self
    {
        let mut acc = AccumulatedIntervalStats{
            worst_log_progress: f64::NEG_INFINITY,
            worst_missing_steps_progress: 0,
            log_progress_counter: 0,
            missing_steps_progress_counter: 0,
            unknown_progress_counter: 0,
            interval_sim_type_counter: [0;7],
            total_accepted_steps: 0,
            total_rejected_steps: 0,
            total_proposed_replica_exchanges: 0,
            total_replica_exchanges: 0,
            potential_for_proposed_replica_exchanges: false,
            potential_for_replica_exchanges: false
        };

        for stats in interval_stats.iter()
        {
            acc.interval_sim_type_counter[stats.interval_sim_type as usize] += 1;
            match stats.sim_progress{
                SimProgress::LogF(log_f) => {
                    acc.log_progress_counter += 1;
                    acc.worst_log_progress = acc.worst_log_progress.max(log_f);
                },
                SimProgress::MissingSteps(missing) => {
                    acc.missing_steps_progress_counter += 1;
                    acc.worst_missing_steps_progress = acc.worst_missing_steps_progress.max(missing);
                },
                SimProgress::Unknown => {
                    acc.unknown_progress_counter += 1;
                }
            }

            acc.total_accepted_steps += stats.accepted_steps;
            acc.total_rejected_steps += stats.rejected_steps;
            if let Some(replica) = stats.replica_exchanges{
                acc.potential_for_replica_exchanges = true;
                acc.total_replica_exchanges += replica;
            }
            if let Some(proposed) = stats.proposed_replica_exchanges
            {
                acc.potential_for_proposed_replica_exchanges = true;
                acc.total_proposed_replica_exchanges += proposed;
            }
        }
        acc
    }
}

#[derive(Clone, Copy, Debug)]
#[cfg_attr(feature = "serde_support", derive(Serialize, Deserialize))]
pub enum SimProgress{
    LogF(f64),
    MissingSteps(u64),
    Unknown
}

/// Statistics of one interval, used to gauge how well
/// the simulation works etc.
#[derive(Clone, Debug)]
#[cfg_attr(feature = "serde_support", derive(Serialize, Deserialize))]
pub struct IntervalSimStats{
    /// the progress of the Interval
    pub sim_progress: SimProgress,
    /// Which type of simulation did the interval come from
    pub interval_sim_type: SimulationType,
    /// How many steps were rejected in total in the interval
    pub rejected_steps: u64,
    /// How many steps were accepted in total in the interval
    pub accepted_steps: u64,
    /// How many replica exchanges were performed?
    /// None for Simulations that don't do replica exchanges
    pub replica_exchanges: Option<u64>,
    /// How many replica exchanges were proposed?
    /// None for simulations that do not perform replica exchanges
    pub proposed_replica_exchanges: Option<u64>,
    /// The number of walkers used to generate this sim.
    /// In Replica exchange sims you can have more than one walker 
    /// per interval, which is where this comes from
    pub merged_over_walkers: NonZeroUsize
}

impl IntervalSimStats{
    pub fn write<W: std::io::Write>(&self, mut writer: W) -> std::io::Result<()>
    {
        writeln!(writer, "#Simulated via: {:?}", self.interval_sim_type.name())?;
        writeln!(writer, "#progress {:?}", self.sim_progress)?;
        if self.merged_over_walkers.get() == 1 {
            writeln!(writer, "#created from a single walker")?;
        } else {
            writeln!(writer, "#created from merging {} walkers", self.merged_over_walkers)?;
        }
        
        let a = self.accepted_steps;
        let r = self.rejected_steps;
        let total = a + r;
        writeln!(writer, "#had {a} accepted and {r} rejected steps, which makes a total of {total} steps")?;
        let a_rate = a as f64 / total as f64;
        writeln!(writer, "#acceptance rate {a_rate}")?;
        let r_rate = r as f64 / total as f64;
        writeln!(writer, "#rejection rate {r_rate}")?;

        if let Some(replica) = self.replica_exchanges {
            writeln!(writer, "#performed replica exchanges: {replica}")?;
        }
        if let Some(proposed) = self.proposed_replica_exchanges
        {
            writeln!(writer, "#proposed replica exchanges: {proposed}")?;
            if let Some(replica) = self.replica_exchanges{
                let rate = replica as f64 / proposed as f64;
                writeln!(writer, "#rate of accepting replica exchanges: {rate}")?;
            }
        }
        Ok(())
    }
}

#[derive(Clone, Debug)]
#[cfg_attr(feature = "serde_support", derive(Serialize, Deserialize))]
pub struct GlueEntry<H>{
    pub hist: H,
    pub prob: Vec<f64>,
    pub log_base: LogBase,
    pub interval_stats: IntervalSimStats
}

impl<H> Borrow<H> for GlueEntry<H>
{
    fn borrow(&self) -> &H {
        &self.hist
    }
}

/// # Used to merge probability densities from WL, REWL, Entropic or REES simulations
/// * You can also mix those methods and still glue them
#[derive(Clone, Debug)]
#[cfg_attr(feature = "serde_support", derive(Serialize, Deserialize))]
pub struct GlueJob<H>
{
    pub collection: Vec<GlueEntry<H>>,
    pub round_trips: Vec<usize>,
    pub desired_logbase: LogBase
}

impl<H> GlueJob<H>
    where H: Clone
{
    pub fn new<B>(
        to_glue: &B,
        desired_logbase: LogBase
    ) -> Self
    where B: GlueAble<H>
    {
        let mut job = Self { 
            collection: Vec::new(),
            round_trips: Vec::new(),
            desired_logbase
        };

        to_glue.push_glue_entry(&mut job);
        job
    }

    pub fn new_from_slice<B>(to_glue: &[B], desired_logbase: LogBase) -> Self
        where B: GlueAble<H>
    {
        Self::new_from_iter(to_glue.iter(), desired_logbase)
    }

    pub fn new_from_iter<'a, B, I>(
        to_glue: I,
        desired_logbase: LogBase
    ) -> Self
    where B: GlueAble<H> + 'a,
    I: Iterator<Item=&'a B> 
    {
        let mut job = Self { 
            collection: Vec::new(),
            round_trips: Vec::new(),
            desired_logbase
        };

        job.add_iter(to_glue);
        job
    }

    pub fn add_slice<B>(&mut self, to_glue: &[B])
        where B: GlueAble<H>
    {
        self.add_iter(to_glue.iter())
    }

    pub fn add_iter<'a, I, B>(&mut self, to_glue: I)
    where B: GlueAble<H> + 'a,
        I: Iterator<Item=&'a B> 
    {
        for entry in to_glue {
            entry.push_glue_entry(self);
        }
    }

    pub fn get_stats(&self) -> GlueStats
    {
        let interval_stats = self
            .collection
            .iter()
            .map(|e| e.interval_stats.clone())
            .collect();
        GlueStats{
            interval_stats,
            roundtrips: self.round_trips.clone()
        }
    }

    /// # Calculate the probability density function from overlapping intervals
    /// 
    /// This uses a average merge, which first align all intervals and then merges 
    /// the probability densities by averaging in the logarithmic space
    /// 
    /// The [Glued] allows you to easily write the probability density function to a file
    pub fn average_merged_and_aligned<T>(&mut self) -> Result<Glued<H, T>, HistErrors>
    where H: Histogram + HistogramCombine + HistogramVal<T>,
        T: PartialOrd{

        let log_prob = self.prepare_for_merge()?;
        let mut res = average_merged_and_aligned(
            log_prob, 
            &self.collection, 
            self.desired_logbase
        )?;
        let stats = self.get_stats();
        res.set_stats(stats);
        Ok(res)
    }

    /// # Calculate the probability density function from overlapping intervals
    /// 
    /// This uses a derivative merge
    /// 
    /// The [Glued] allows you to easily write the probability density function to a file
    pub fn derivative_glue_and_align<T>(&mut self) -> Result<Glued<H, T>, HistErrors>
    where H: Histogram + HistogramCombine + HistogramVal<T>,
        T: PartialOrd{

        let log_prob = self.prepare_for_merge()?;
        let mut res = derivative_merged_and_aligned(
            log_prob, 
            &self.collection, 
            self.desired_logbase
        )?;
        let stats = self.get_stats();
        res.set_stats(stats);
        Ok(res)
    }

    fn prepare_for_merge<T>(
        &mut self
    ) -> Result<Vec<Vec<f64>>, HistErrors>
    where H: Histogram + HistogramCombine + HistogramVal<T>,
    T: PartialOrd
    {
        self.make_entries_desired_logbase();
        
        let mut encountered_invalid = false;

        self.collection
            .sort_unstable_by(
                |a, b|
                {
                    match a.hist
                        .first_border()
                        .partial_cmp(
                            &b.hist.first_border()
                        ){
                        None => {
                            encountered_invalid = true;
                            std::cmp::Ordering::Less
                        },
                        Some(o) => o
                    }
                }
            );
        if encountered_invalid {
            return Err(HistErrors::InvalidVal);
        }

        Ok(
            self.collection
                .iter()
                .map(|e| e.prob.clone())
                .collect()
        )

    }

    fn make_entries_desired_logbase(&mut self)
    {
        for e in self.collection.iter_mut()
        {
            match self.desired_logbase{
                LogBase::Base10 => {
                    if e.log_base.is_base_e(){
                        e.log_base = LogBase::Base10;
                        ln_to_log10(&mut e.prob)
                    }
                },
                LogBase::BaseE => {
                    if e.log_base.is_base10() {
                        e.log_base = LogBase::BaseE;
                        log10_to_ln(&mut e.prob)
                    }
                }
            }
        }
    }
}