-
Notifications
You must be signed in to change notification settings - Fork 0
/
parser_additional.cc
429 lines (371 loc) · 12.6 KB
/
parser_additional.cc
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
/*! \file
\brief Parsing for higher level objects
*/
#include "parser_common.hpp"
#include "NMRsim_RF.h"
#include "Parser.h"
using namespace boost::spirit;
ContextWarning<> unexpectedvdim_warning("virtual dimension set but only one operator expression (dimension ignored)!", &NMRsim_repeat_warning);
//bool nondiagonal_opspec=false;
LIST<productoperator_spec*> opspecstack;
#include "assign_const_action.hpp"
//! builder for ::multioperator_spec
struct OperatorSpecBuilder {
OperatorSpecBuilder(VariableBuilder& varbuilderv)
: varbuilder_(varbuilderv) {}
VariableBuilder& varbuilder_; //!< builder for coefficient expressions
multioperator_spec multispec_; //!< destination object
productoperator_spec spec_; //!< single product operator term
LIST<operator_spec> tmp_; //!< temporary list of operator terms
double scale_; //!< temporary scale factor
bool isminus_,iscomplex_; //!< flags for i/-i imaginary qualifier
char op; //!< operator identifier (xyz... or , for ST)
char optype; //!< type of operator (I, F)
unsigned int arg; //!< spin/nucleus
std::string nucname; //!< temporary for nucleus name
unsigned int r; //!< temporary for ST row
unsigned int c; //!< temporary for ST col
void reset(); //!< sub reset
void reset(int flags); //!< reset builder and parse \a flags
void add(); //!< add term
void addlist(); //!< add list of terms
void addproduct(); //!< add complete ::productoperator_spec
struct Add;
struct AddList;
struct AddProduct;
struct FailedTag;
struct Reset;
};
//! Spirit grammar for complex objects
struct ext_grammar : public grammar<ext_grammar>
{
ext_grammar(expr_grammar&);
//! labels for rules
enum { productopspec_def=0, multiopspec_def=1 };
template <typename ScannerT> struct definition
: public grammar_def< rule<ScannerT>, rule<ScannerT> >
{
typedef rule<ScannerT> rule_t;
rule< typename lexeme_scanner<ScannerT>::type > opspec;
rule_t opterm, productopspec, multiopspec, tag;
definition(const ext_grammar&);
};
void reset(int flags =0); //!< reset with parse \a flags
mutable OperatorSpecBuilder opbuilder_; //!< ::multioperator_spec builder
multioperator_spec& setableoperator() { return opbuilder_.multispec_; } //!< return constructed ::multioperator_spec
productoperator_spec& productoperator() { return opbuilder_.spec_; } //!< return last ::productoroperator_spec created
};
struct OperatorSpecBuilder::Reset
{
explicit Reset(OperatorSpecBuilder& builderv)
: builder_(builderv) {}
template<typename IteratorT> void operator()(const IteratorT&, const IteratorT&) const {
builder_.reset();
}
OperatorSpecBuilder& builder_;
};
struct OperatorSpecBuilder::FailedTag
{
template<typename IteratorT> void operator()(const IteratorT&, const IteratorT&) const {
error_abort("Failed to parse virtual dimension qualifier. Syntax is :<dimension> where <dimension> is a dimension number 1,2,...");
}
};
template <typename ScannerT> ext_grammar::definition<ScannerT>::definition(const ext_grammar& self)
{
/**
\note Not perfect e.g. will accept 13C::x */
opspec = lexeme_d[
(( ch_p('I') >> ( ch_p('n')[assign_const_a(self.opbuilder_.optype,'F')] | uint_p[assign_const_a(self.opbuilder_.optype,'I')][assign_a(self.opbuilder_.arg)]) )
| (ch_p('C')[assign_a(self.opbuilder_.optype)] >> uint_p[assign_a(self.opbuilder_.arg)])
| ch_p('F')[assign_a(self.opbuilder_.optype)]
| ((+alnum_p)[assign_a(self.opbuilder_.nucname)]
>> ch_p(':')[assign_a(self.opbuilder_.optype)])
)
>> (
chset<>("xyzpmc+-")[assign_a(self.opbuilder_.op)]
| (!ch_p(':')
>> uint_p[assign_a(self.opbuilder_.r)]
>> ch_p(',')[assign_a(self.opbuilder_.op)]
>> uint_p[assign_a(self.opbuilder_.c)]))
];
opterm =
( !(basefactor_rule >> ch_p('*') >> eps_p[VariableBuilder::Cleanup<VariableBuilder::EXPR>(self.opbuilder_.varbuilder_)])
>> eps_p[OperatorSpecBuilder::Reset(self.opbuilder_)]
>> !( (!(ch_p('-')[assign_const_a(self.opbuilder_.isminus_,true)]) >> ch_p('i') >> ch_p('*'))[assign_const_a(self.opbuilder_.iscomplex_,true)])
>> lexeme_d[opspec][OperatorSpecBuilder::Add(self.opbuilder_)]
>> *( (ch_p('*') >> lexeme_d[opspec][OperatorSpecBuilder::Add(self.opbuilder_)]) ))[OperatorSpecBuilder::AddList(self.opbuilder_)];
tag = ch_p(':') >> ( uint_p[assign_a(self.opbuilder_.multispec_.arraytag_)] | eps_p[OperatorSpecBuilder::FailedTag()]);
productopspec
= opterm >>
// - sign is acknowledged but parsed later
*( (ch_p('+') | eps_p('-')) >> opterm);
multiopspec
= (ch_p('{') >> list_p( productopspec[OperatorSpecBuilder::AddProduct(self.opbuilder_)], ch_p(','),'}') >> ch_p('}') >> !tag)
| productopspec[OperatorSpecBuilder::AddProduct(self.opbuilder_)];
this->start_parsers(productopspec, multiopspec);
}
void OperatorSpecBuilder::reset()
{
tmp_.clear();
isminus_=false;
iscomplex_=false;
}
struct OperatorSpecBuilder::Add
{ // add element
explicit Add(OperatorSpecBuilder& builderv)
: builder_(builderv) {}
template<typename IteratorT> void operator()(const IteratorT&, const IteratorT&) const {
builder_.add();
}
OperatorSpecBuilder& builder_;
};
struct OperatorSpecBuilder::AddList
{ // add productop term
explicit AddList(OperatorSpecBuilder& builderv)
: builder_(builderv) {}
template<typename IteratorT> void operator()(const IteratorT&, const IteratorT&) const {
builder_.addlist();
}
OperatorSpecBuilder& builder_;
};
struct OperatorSpecBuilder::AddProduct
{ // add productop term
explicit AddProduct(OperatorSpecBuilder& builderv)
: builder_(builderv) {}
template<typename IteratorT> void operator()(const IteratorT&, const IteratorT&) const {
builder_.addproduct();
}
OperatorSpecBuilder& builder_;
};
static bool opspec_const;
static LIST< std::pair<size_t,size_t> > subsidspecs;
double handle_operator_variable(int flags, size_t listoffset, size_t offset)
{
subsidspecs.push_back(std::pair<size_t,size_t>(listoffset,offset));
opspec_const=false;
return handle_variable(flags,subsidspecs.size());
}
size_t parse_nucleusname(const char* label)
{
size_t nuc;
try {
nuc=labeltonuc(label);
}
catch (Failed&) {
parser_printcontext();
if (*label)
std::cerr << "Nucleus name not recognised: " << label << " (should be 13C, 2H etc.)\n";
else
std::cerr << "Missing nucleus name\n";
error_abort();
}
return nuc;
}
void OperatorSpecBuilder::add()
{
if (tmp_.empty()) {
if (varbuilder_.isbuilt())
scale_=handle_operator_variable(varbuilder_.flags,multispec_.size(),spec_.size());
else
scale_=1.0;
}
switch (op) {
case 'm':
op='-';
break;
case 'p':
op='+';
break;
case ',':
op='\0';
break;
}
// switch (optype) {
// // case 'n': //convert In -> F
// // optype='F';
// // break;
// case ':':
// break;
// }
const basespin_system* sysp(get_spin_system());
size_t nuc;
size_t ind=-1;
switch (optype) {
case 'I':
if (!sysp)
error_abort("can't use I operators without spin system");
if ((arg<1) || (arg>sysp->nspins()))
error_abort("spin index out of range");
ind=arg-1;
nuc=(*sysp)(ind).nucleus();
break;
case 'F':
if (sysp ? !sysp->ishomonuclear() : (nucids.size()>1))
error_abort("Can't use F<op>/In<op> with heteronuclear spin system");
nuc=sysp ? (*sysp)(0U).nucleus() : nucids.front();
break;
case 'C':
if ((arg<1) || (arg>nchannels))
error_abort("channel index out of range");
nuc=nucids(arg-1);
break;
case ':':
nuc=parse_nucleusname(nucname.c_str());
break;
default:
throw InternalError("make_operator_spec");
}
if (!op) {
const size_t deg=spin(nuc).deg();
if ((r<1) || (c<1))
error_abort("invalid single transition operator specification");
if ((r>deg) || (c>deg))
error_abort("single transition operator specification invalid for this nucleus");
r--;
c--;
}
if (optype=='I')
tmp_.push_back(op ? operator_spec(ind,op) : operator_spec(ind,r,c));
else
tmp_.push_back(op ? operator_spec(nuclei_spec(nuc),op) : operator_spec(nuclei_spec(nuc),r,c));
}
void OperatorSpecBuilder::addproduct()
{
if (!spec_)
throw InternalError("addproduct");
// if (!(spec_.issimple() || spec_.isdiagonal()))
// nondiagonal_opspec=true;
multispec_.push_back(productoperator_spec());
productoperator_spec& curspec(multispec_.back());
curspec.swap(spec_);
opspecstack.push_back(&curspec);
}
void OperatorSpecBuilder::addlist()
{
const basespin_system* sysp=get_spin_system();
if (sysp) {
complex scale(scale_);
if (iscomplex_)
scale=complex(0.0,isminus_ ? -scale_ : scale_);
spec_.push_back(scale,tmp_,*sysp);
}
else {
if (tmp_.size()>1)
throw Failed("can't use non-trivial product operator here");
spec_.push_back(complex(scale_),tmp_.front());
}
tmp_.clear();
scale_=1.0;
}
void OperatorSpecBuilder::reset(int flags)
{
varbuilder_.reset(flags | F_ISPHASE);
multispec_.clear();
spec_.clear();
scale_ = 1.0;
}
ext_grammar::ext_grammar(expr_grammar& exprgram)
:
opbuilder_(exprgram.builder())
{
if (!exprgram.isinit) //fudge to force initialisation of expr_grammar rules
(void)::parse("",exprgram.use_parser<expr_grammar::variable_def>(),space_p);
}
template ext_grammar::definition< phrase_scanner_t >::definition(const ext_grammar&);
ext_grammar& get_ext_parser()
{
static ext_grammar ext_parser(get_expr_parser());
return ext_parser;
}
void ext_grammar::reset(int flags)
{
// cyclebuilder_.reset(flags);
opbuilder_.reset(flags);
}
setableoperator_spec* create_setableoperator(char* curptr, int flags)
{
ext_grammar& ext_parser(get_ext_parser());
ext_parser.reset(flags);
opspec_const=true;
Mark markobj;
const parse_info<> info(parse(curptr,
ext_parser.use_parser<ext_grammar::multiopspec_def>(),
space_p));
if (!info.full) {
parser_printcontext() << "parsing of product operator list specification (\"" << curptr << "\") failed at: \"" << info.stop << '\"' << std::endl;
error_abort();
}
setableoperator_spec* resultp=new setableoperator_spec(opspec_const);
resultp->swap(ext_parser.setableoperator());
resultp->setnucleus(); //!< try to find common nucleus
const size_t n = resultp->size();
const size_t tag = resultp->arraytag();
if (n>1)
array_dims.set(tag, n); //register size
if (verbose & VER_PARSE)
parser_printthread(std::cerr) << "createsetableoperator: setting productoperator list with " << n << " entries and virtual dimension " << tag << '\n';
else {
if (tag)
unexpectedvdim_warning.raise();
}
markobj.flush(resultp);
return resultp;
}
productoperator_spec* create_productoperator(char* curptr, int flags)
{
ext_grammar& ext_parser(get_ext_parser());
ext_parser.reset(flags | F_DENYVAR | F_DENYARRAY);
const parse_info<> info(parse(curptr,
ext_parser.use_parser<ext_grammar::productopspec_def>(),
space_p));
if (!info.full) {
parser_printcontext() << "parsing of product operator specification failed at: \"" << info.stop << "\"\n";
error_abort();
}
productoperator_spec* resultp=new productoperator_spec();
resultp->swap(ext_parser.productoperator());
// if (!(resultp->issimple() || resultp->isdiagonal()))
// nondiagonal_opspec=true;
opspecstack.push_back(resultp);
return resultp;
}
productoperator_spec* parse_productoperator(int flags)
{
productoperator_spec* result=create_productoperator(get_curline(),flags);
set_curline(NMRSIM_NULL);
return result;
}
setableoperator_spec* parse_setableoperator(int flags)
{
setableoperator_spec* result=create_setableoperator(get_curline(),flags);
set_curline(NMRSIM_NULL);
return result;
}
void setableoperator_spec::set(double val, subsid_t subsid)
{
size_t which=size_t(subsid)-1;
const std::pair<size_t,size_t>& offsets(subsidspecs(which));
productoperator_spec& curspec((*this)(offsets.first));
curspec.scales(offsets.second)=val;
}
void setableoperator_spec::print(std::ostream& ostr) const
{
ostr << (*this);
if (arraytag_)
ostr << ':' << arraytag_;
}
//NB unique only within object
void setableoperator_spec::printvariablename(std::ostream& ostr, subsid_t subsid) const
{
size_t which=size_t(subsid)-1;
const std::pair<size_t,size_t>& offsets(subsidspecs(which));
if (size()>1)
ostr << 'i' << (offsets.first+1) << '_';
ostr << 't' << (offsets.second+1);
// const productoperator_spec& curspec((*this)(offsets.first));
// const complex scale=curspec.scales(offsets.second);
// static const complex one(1.0);
// if (scale!=one)
// ostr << scale << ' ';
// ostr << curspec.specs(offsets.second);
}