49 |
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namespace oopse { |
50 |
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|
51 |
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|
52 |
< |
SelectionEvaluator::SelectionEvaluator(SimInfo* si) |
52 |
> |
SelectionEvaluator::SelectionEvaluator(SimInfo* si) |
53 |
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: info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){ |
54 |
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|
55 |
< |
nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies(); |
56 |
< |
} |
55 |
> |
nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies(); |
56 |
> |
} |
57 |
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|
58 |
< |
bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) { |
58 |
> |
bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) { |
59 |
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clearDefinitionsAndLoadPredefined(); |
60 |
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this->filename = filename; |
61 |
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this->script = script; |
62 |
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if (! compiler.compile(filename, script)) { |
63 |
< |
error = true; |
64 |
< |
errorMessage = compiler.getErrorMessage(); |
65 |
< |
std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl; |
66 |
< |
return false; |
63 |
> |
error = true; |
64 |
> |
errorMessage = compiler.getErrorMessage(); |
65 |
> |
std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl; |
66 |
> |
return false; |
67 |
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} |
68 |
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|
69 |
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pc = 0; |
75 |
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|
76 |
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isDynamic_ = false; |
77 |
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for (i = aatoken.begin(); i != aatoken.end(); ++i) { |
78 |
< |
if (containDynamicToken(*i)) { |
79 |
< |
isDynamic_ = true; |
80 |
< |
break; |
81 |
< |
} |
78 |
> |
if (containDynamicToken(*i)) { |
79 |
> |
isDynamic_ = true; |
80 |
> |
break; |
81 |
> |
} |
82 |
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} |
83 |
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|
84 |
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isLoaded_ = true; |
85 |
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return true; |
86 |
< |
} |
86 |
> |
} |
87 |
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|
88 |
< |
void SelectionEvaluator::clearState() { |
89 |
< |
//for (int i = scriptLevelMax; --i >= 0; ) |
90 |
< |
// stack[i].clear(); |
91 |
< |
//scriptLevel = 0; |
88 |
> |
void SelectionEvaluator::clearState() { |
89 |
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error = false; |
90 |
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errorMessage = ""; |
91 |
< |
} |
91 |
> |
} |
92 |
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|
93 |
< |
bool SelectionEvaluator::loadScriptString(const std::string& script) { |
93 |
> |
bool SelectionEvaluator::loadScriptString(const std::string& script) { |
94 |
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clearState(); |
95 |
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return loadScript("", script); |
96 |
< |
} |
96 |
> |
} |
97 |
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|
98 |
< |
bool SelectionEvaluator::loadScriptFile(const std::string& filename) { |
98 |
> |
bool SelectionEvaluator::loadScriptFile(const std::string& filename) { |
99 |
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clearState(); |
100 |
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return loadScriptFileInternal(filename); |
101 |
< |
} |
101 |
> |
} |
102 |
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|
103 |
< |
bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) { |
104 |
< |
std::ifstream ifs(filename.c_str()); |
103 |
> |
bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) { |
104 |
> |
std::ifstream ifs(filename.c_str()); |
105 |
|
if (!ifs.is_open()) { |
106 |
< |
return false; |
106 |
> |
return false; |
107 |
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} |
108 |
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|
109 |
|
const int bufferSize = 65535; |
110 |
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char buffer[bufferSize]; |
111 |
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std::string script; |
112 |
|
while(ifs.getline(buffer, bufferSize)) { |
113 |
< |
script += buffer; |
113 |
> |
script += buffer; |
114 |
|
} |
115 |
|
return loadScript(filename, script); |
116 |
< |
} |
116 |
> |
} |
117 |
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|
118 |
< |
void SelectionEvaluator::instructionDispatchLoop(BitSet& bs){ |
118 |
> |
void SelectionEvaluator::instructionDispatchLoop(OOPSEBitSet& bs){ |
119 |
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|
120 |
|
while ( pc < aatoken.size()) { |
121 |
< |
statement = aatoken[pc++]; |
122 |
< |
statementLength = statement.size(); |
123 |
< |
Token token = statement[0]; |
124 |
< |
switch (token.tok) { |
125 |
< |
case Token::define: |
126 |
< |
define(); |
127 |
< |
break; |
128 |
< |
case Token::select: |
129 |
< |
select(bs); |
130 |
< |
break; |
131 |
< |
default: |
132 |
< |
unrecognizedCommand(token); |
133 |
< |
return; |
134 |
< |
} |
121 |
> |
statement = aatoken[pc++]; |
122 |
> |
statementLength = statement.size(); |
123 |
> |
Token token = statement[0]; |
124 |
> |
switch (token.tok) { |
125 |
> |
case Token::define: |
126 |
> |
define(); |
127 |
> |
break; |
128 |
> |
case Token::select: |
129 |
> |
select(bs); |
130 |
> |
break; |
131 |
> |
default: |
132 |
> |
unrecognizedCommand(token); |
133 |
> |
return; |
134 |
> |
} |
135 |
|
} |
136 |
|
|
137 |
< |
} |
137 |
> |
} |
138 |
|
|
139 |
< |
BitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) { |
140 |
< |
BitSet bs; |
141 |
< |
std::stack<BitSet> stack; |
139 |
> |
OOPSEBitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) { |
140 |
> |
OOPSEBitSet bs; |
141 |
> |
std::stack<OOPSEBitSet> stack; |
142 |
|
|
143 |
|
for (int pc = pcStart; pc < code.size(); ++pc) { |
144 |
|
Token instruction = code[pc]; |
149 |
|
case Token::expressionEnd: |
150 |
|
break; |
151 |
|
case Token::all: |
152 |
< |
bs = BitSet(nStuntDouble); |
152 |
> |
bs = OOPSEBitSet(nStuntDouble); |
153 |
|
bs.setAll(); |
154 |
|
stack.push(bs); |
155 |
|
break; |
156 |
|
case Token::none: |
157 |
< |
bs = BitSet(nStuntDouble); |
157 |
> |
bs = OOPSEBitSet(nStuntDouble); |
158 |
|
stack.push(bs); |
159 |
|
break; |
160 |
|
case Token::opOr: |
174 |
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|
175 |
|
withinInstruction(instruction, stack.top()); |
176 |
|
break; |
177 |
< |
//case Token::selected: |
178 |
< |
// stack.push(getSelectionSet()); |
179 |
< |
// break; |
177 |
> |
//case Token::selected: |
178 |
> |
// stack.push(getSelectionSet()); |
179 |
> |
// break; |
180 |
|
case Token::name: |
181 |
|
stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value))); |
182 |
|
break; |
206 |
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|
207 |
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|
208 |
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|
209 |
< |
BitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) { |
209 |
> |
OOPSEBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) { |
210 |
|
int comparator = instruction.tok; |
211 |
|
int property = instruction.intValue; |
212 |
|
float comparisonValue = boost::any_cast<float>(instruction.value); |
213 |
|
float propertyValue; |
214 |
< |
BitSet bs(nStuntDouble); |
214 |
> |
OOPSEBitSet bs(nStuntDouble); |
215 |
|
bs.clearAll(); |
216 |
|
|
217 |
|
SimInfo::MoleculeIterator mi; |
223 |
|
|
224 |
|
for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
225 |
|
|
226 |
< |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
227 |
< |
compareProperty(atom, bs, property, comparator, comparisonValue); |
228 |
< |
} |
229 |
< |
|
230 |
< |
//change the positions of atoms which belong to the rigidbodies |
231 |
< |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
232 |
< |
compareProperty(rb, bs, property, comparator, comparisonValue); |
236 |
< |
} |
226 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
227 |
> |
compareProperty(atom, bs, property, comparator, comparisonValue); |
228 |
> |
} |
229 |
> |
|
230 |
> |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
231 |
> |
compareProperty(rb, bs, property, comparator, comparisonValue); |
232 |
> |
} |
233 |
|
} |
234 |
|
|
235 |
|
return bs; |
236 |
< |
} |
236 |
> |
} |
237 |
|
|
238 |
< |
void SelectionEvaluator::compareProperty(StuntDouble* sd, BitSet& bs, int property, int comparator, float comparisonValue) { |
239 |
< |
double propertyValue; |
240 |
< |
switch (property) { |
241 |
< |
case Token::mass: |
242 |
< |
propertyValue = sd->getMass(); |
243 |
< |
break; |
244 |
< |
case Token::charge: |
245 |
< |
return; |
246 |
< |
//break; |
247 |
< |
case Token::dipole: |
248 |
< |
return; |
249 |
< |
//break; |
250 |
< |
default: |
251 |
< |
unrecognizedAtomProperty(property); |
252 |
< |
} |
238 |
> |
void SelectionEvaluator::compareProperty(StuntDouble* sd, OOPSEBitSet& bs, int property, int comparator, float comparisonValue) { |
239 |
> |
double propertyValue = 0.0; |
240 |
> |
switch (property) { |
241 |
> |
case Token::mass: |
242 |
> |
propertyValue = sd->getMass(); |
243 |
> |
break; |
244 |
> |
case Token::charge: |
245 |
> |
if (sd->isAtom()){ |
246 |
> |
Atom* atom = static_cast<Atom*>(sd); |
247 |
> |
propertyValue = getCharge(atom); |
248 |
> |
} else if (sd->isRigidBody()) { |
249 |
> |
RigidBody* rb = static_cast<RigidBody*>(sd); |
250 |
> |
RigidBody::AtomIterator ai; |
251 |
> |
Atom* atom; |
252 |
> |
for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) { |
253 |
> |
propertyValue+= getCharge(atom); |
254 |
> |
} |
255 |
> |
} |
256 |
> |
break; |
257 |
> |
default: |
258 |
> |
unrecognizedAtomProperty(property); |
259 |
> |
} |
260 |
|
|
261 |
< |
bool match = false; |
262 |
< |
switch (comparator) { |
263 |
< |
case Token::opLT: |
264 |
< |
match = propertyValue < comparisonValue; |
265 |
< |
break; |
266 |
< |
case Token::opLE: |
267 |
< |
match = propertyValue <= comparisonValue; |
268 |
< |
break; |
269 |
< |
case Token::opGE: |
270 |
< |
match = propertyValue >= comparisonValue; |
271 |
< |
break; |
272 |
< |
case Token::opGT: |
273 |
< |
match = propertyValue > comparisonValue; |
274 |
< |
break; |
275 |
< |
case Token::opEQ: |
276 |
< |
match = propertyValue == comparisonValue; |
277 |
< |
break; |
278 |
< |
case Token::opNE: |
279 |
< |
match = propertyValue != comparisonValue; |
280 |
< |
break; |
281 |
< |
} |
282 |
< |
if (match) |
283 |
< |
bs.setBitOn(sd->getGlobalIndex()); |
261 |
> |
bool match = false; |
262 |
> |
switch (comparator) { |
263 |
> |
case Token::opLT: |
264 |
> |
match = propertyValue < comparisonValue; |
265 |
> |
break; |
266 |
> |
case Token::opLE: |
267 |
> |
match = propertyValue <= comparisonValue; |
268 |
> |
break; |
269 |
> |
case Token::opGE: |
270 |
> |
match = propertyValue >= comparisonValue; |
271 |
> |
break; |
272 |
> |
case Token::opGT: |
273 |
> |
match = propertyValue > comparisonValue; |
274 |
> |
break; |
275 |
> |
case Token::opEQ: |
276 |
> |
match = propertyValue == comparisonValue; |
277 |
> |
break; |
278 |
> |
case Token::opNE: |
279 |
> |
match = propertyValue != comparisonValue; |
280 |
> |
break; |
281 |
> |
} |
282 |
> |
if (match) |
283 |
> |
bs.setBitOn(sd->getGlobalIndex()); |
284 |
|
|
285 |
< |
} |
285 |
> |
} |
286 |
|
|
287 |
< |
void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs){ |
287 |
> |
void SelectionEvaluator::withinInstruction(const Token& instruction, OOPSEBitSet& bs){ |
288 |
|
|
289 |
|
boost::any withinSpec = instruction.value; |
290 |
|
float distance; |
291 |
|
if (withinSpec.type() == typeid(float)){ |
292 |
< |
distance = boost::any_cast<float>(withinSpec); |
292 |
> |
distance = boost::any_cast<float>(withinSpec); |
293 |
|
} else if (withinSpec.type() == typeid(int)) { |
294 |
< |
distance = boost::any_cast<int>(withinSpec); |
294 |
> |
distance = boost::any_cast<int>(withinSpec); |
295 |
|
} else { |
296 |
< |
evalError("casting error in withinInstruction"); |
297 |
< |
bs.clearAll(); |
296 |
> |
evalError("casting error in withinInstruction"); |
297 |
> |
bs.clearAll(); |
298 |
|
} |
299 |
|
|
300 |
|
bs = distanceFinder.find(bs, distance); |
301 |
< |
} |
301 |
> |
} |
302 |
|
|
303 |
< |
void SelectionEvaluator::define() { |
303 |
> |
void SelectionEvaluator::define() { |
304 |
|
assert(statement.size() >= 3); |
305 |
|
|
306 |
|
std::string variable = boost::any_cast<std::string>(statement[1].value); |
307 |
|
|
308 |
|
variables.insert(VariablesType::value_type(variable, expression(statement, 2))); |
309 |
< |
} |
309 |
> |
} |
310 |
|
|
311 |
|
|
312 |
< |
/** @todo */ |
313 |
< |
void SelectionEvaluator::predefine(const std::string& script) { |
312 |
> |
/** @todo */ |
313 |
> |
void SelectionEvaluator::predefine(const std::string& script) { |
314 |
|
|
315 |
|
if (compiler.compile("#predefine", script)) { |
316 |
< |
std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled(); |
317 |
< |
if (aatoken.size() != 1) { |
318 |
< |
evalError("predefinition does not have exactly 1 command:" |
319 |
< |
+ script); |
320 |
< |
return; |
321 |
< |
} |
322 |
< |
std::vector<Token> statement = aatoken[0]; |
323 |
< |
if (statement.size() > 2) { |
324 |
< |
int tok = statement[1].tok; |
325 |
< |
if (tok == Token::identifier || (tok & Token::predefinedset) == Token::predefinedset) { |
326 |
< |
std::string variable = boost::any_cast<std::string>(statement[1].value); |
327 |
< |
variables.insert(VariablesType::value_type(variable, statement)); |
316 |
> |
std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled(); |
317 |
> |
if (aatoken.size() != 1) { |
318 |
> |
evalError("predefinition does not have exactly 1 command:" |
319 |
> |
+ script); |
320 |
> |
return; |
321 |
> |
} |
322 |
> |
std::vector<Token> statement = aatoken[0]; |
323 |
> |
if (statement.size() > 2) { |
324 |
> |
int tok = statement[1].tok; |
325 |
> |
if (tok == Token::identifier || (tok & Token::predefinedset) == Token::predefinedset) { |
326 |
> |
std::string variable = boost::any_cast<std::string>(statement[1].value); |
327 |
> |
variables.insert(VariablesType::value_type(variable, statement)); |
328 |
|
|
329 |
< |
} else { |
330 |
< |
evalError("invalid variable name:" + script); |
331 |
< |
} |
332 |
< |
}else { |
333 |
< |
evalError("bad predefinition length:" + script); |
334 |
< |
} |
329 |
> |
} else { |
330 |
> |
evalError("invalid variable name:" + script); |
331 |
> |
} |
332 |
> |
}else { |
333 |
> |
evalError("bad predefinition length:" + script); |
334 |
> |
} |
335 |
|
|
336 |
|
|
337 |
|
} else { |
338 |
< |
evalError("predefined set compile error:" + script + |
339 |
< |
"\ncompile error:" + compiler.getErrorMessage()); |
338 |
> |
evalError("predefined set compile error:" + script + |
339 |
> |
"\ncompile error:" + compiler.getErrorMessage()); |
340 |
|
} |
341 |
|
|
342 |
< |
} |
342 |
> |
} |
343 |
|
|
344 |
< |
void SelectionEvaluator::select(BitSet& bs){ |
344 |
> |
void SelectionEvaluator::select(OOPSEBitSet& bs){ |
345 |
|
bs = expression(statement, 1); |
346 |
< |
} |
346 |
> |
} |
347 |
|
|
348 |
< |
BitSet SelectionEvaluator::lookupValue(const std::string& variable){ |
348 |
> |
OOPSEBitSet SelectionEvaluator::lookupValue(const std::string& variable){ |
349 |
|
|
350 |
< |
BitSet bs(nStuntDouble); |
350 |
> |
OOPSEBitSet bs(nStuntDouble); |
351 |
|
std::map<std::string, boost::any>::iterator i = variables.find(variable); |
352 |
|
|
353 |
|
if (i != variables.end()) { |
354 |
< |
if (i->second.type() == typeid(BitSet)) { |
355 |
< |
return boost::any_cast<BitSet>(i->second); |
356 |
< |
} else if (i->second.type() == typeid(std::vector<Token>)){ |
357 |
< |
bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2); |
358 |
< |
i->second = bs; /**@todo fixme */ |
359 |
< |
return bs; |
360 |
< |
} |
354 |
> |
if (i->second.type() == typeid(OOPSEBitSet)) { |
355 |
> |
return boost::any_cast<OOPSEBitSet>(i->second); |
356 |
> |
} else if (i->second.type() == typeid(std::vector<Token>)){ |
357 |
> |
bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2); |
358 |
> |
i->second = bs; /**@todo fixme */ |
359 |
> |
return bs; |
360 |
> |
} |
361 |
|
} else { |
362 |
< |
unrecognizedIdentifier(variable); |
362 |
> |
unrecognizedIdentifier(variable); |
363 |
|
} |
364 |
|
|
365 |
|
return bs; |
366 |
< |
} |
366 |
> |
} |
367 |
|
|
368 |
< |
BitSet SelectionEvaluator::nameInstruction(const std::string& name){ |
368 |
> |
OOPSEBitSet SelectionEvaluator::nameInstruction(const std::string& name){ |
369 |
|
|
370 |
|
return nameFinder.match(name); |
371 |
|
|
372 |
< |
} |
372 |
> |
} |
373 |
|
|
374 |
< |
bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){ |
374 |
> |
bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){ |
375 |
|
std::vector<Token>::const_iterator i; |
376 |
|
for (i = tokens.begin(); i != tokens.end(); ++i) { |
377 |
< |
if (i->tok & Token::dynamic) { |
378 |
< |
return true; |
379 |
< |
} |
377 |
> |
if (i->tok & Token::dynamic) { |
378 |
> |
return true; |
379 |
> |
} |
380 |
|
} |
381 |
|
|
382 |
|
return false; |
383 |
< |
} |
383 |
> |
} |
384 |
|
|
385 |
< |
void SelectionEvaluator::clearDefinitionsAndLoadPredefined() { |
385 |
> |
void SelectionEvaluator::clearDefinitionsAndLoadPredefined() { |
386 |
|
variables.clear(); |
387 |
|
//load predefine |
388 |
|
//predefine(); |
389 |
< |
} |
389 |
> |
} |
390 |
|
|
391 |
< |
BitSet SelectionEvaluator::evaluate() { |
392 |
< |
BitSet bs(nStuntDouble); |
391 |
> |
OOPSEBitSet SelectionEvaluator::evaluate() { |
392 |
> |
OOPSEBitSet bs(nStuntDouble); |
393 |
|
if (isLoaded_) { |
394 |
< |
pc = 0; |
395 |
< |
instructionDispatchLoop(bs); |
394 |
> |
pc = 0; |
395 |
> |
instructionDispatchLoop(bs); |
396 |
|
} |
397 |
|
|
398 |
|
return bs; |
399 |
< |
} |
399 |
> |
} |
400 |
|
|
401 |
< |
BitSet SelectionEvaluator::indexInstruction(const boost::any& value) { |
402 |
< |
BitSet bs(nStuntDouble); |
401 |
> |
OOPSEBitSet SelectionEvaluator::indexInstruction(const boost::any& value) { |
402 |
> |
OOPSEBitSet bs(nStuntDouble); |
403 |
|
|
404 |
|
if (value.type() == typeid(int)) { |
405 |
< |
int index = boost::any_cast<int>(value); |
406 |
< |
if (index < 0 || index >= bs.size()) { |
407 |
< |
invalidIndex(index); |
408 |
< |
} else { |
409 |
< |
indexFinder.find(index); |
410 |
< |
} |
405 |
> |
int index = boost::any_cast<int>(value); |
406 |
> |
if (index < 0 || index >= bs.size()) { |
407 |
> |
invalidIndex(index); |
408 |
> |
} else { |
409 |
> |
bs = indexFinder.find(index); |
410 |
> |
} |
411 |
|
} else if (value.type() == typeid(std::pair<int, int>)) { |
412 |
< |
std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value); |
413 |
< |
assert(indexRange.first <= indexRange.second); |
414 |
< |
if (indexRange.first < 0 || indexRange.second >= bs.size()) { |
415 |
< |
invalidIndexRange(indexRange); |
416 |
< |
}else { |
417 |
< |
indexFinder.find(indexRange.first, indexRange.second); |
418 |
< |
} |
412 |
> |
std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value); |
413 |
> |
assert(indexRange.first <= indexRange.second); |
414 |
> |
if (indexRange.first < 0 || indexRange.second >= bs.size()) { |
415 |
> |
invalidIndexRange(indexRange); |
416 |
> |
}else { |
417 |
> |
bs = indexFinder.find(indexRange.first, indexRange.second); |
418 |
> |
} |
419 |
|
} |
420 |
|
|
421 |
|
return bs; |
422 |
< |
} |
422 |
> |
} |
423 |
|
|
424 |
+ |
|
425 |
+ |
double SelectionEvaluator::getCharge(Atom* atom) { |
426 |
+ |
double charge =0.0; |
427 |
+ |
AtomType* atomType = atom->getAtomType(); |
428 |
+ |
if (atomType->isCharge()) { |
429 |
+ |
GenericData* data = atomType->getPropertyByName("Charge"); |
430 |
+ |
if (data != NULL) { |
431 |
+ |
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
432 |
+ |
|
433 |
+ |
if (doubleData != NULL) { |
434 |
+ |
charge = doubleData->getData(); |
435 |
+ |
|
436 |
+ |
} else { |
437 |
+ |
sprintf( painCave.errMsg, |
438 |
+ |
"Can not cast GenericData to DoubleGenericData\n"); |
439 |
+ |
painCave.severity = OOPSE_ERROR; |
440 |
+ |
painCave.isFatal = 1; |
441 |
+ |
simError(); |
442 |
+ |
} |
443 |
+ |
} |
444 |
+ |
} |
445 |
+ |
|
446 |
+ |
return charge; |
447 |
+ |
} |
448 |
+ |
|
449 |
|
} |