39 |
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* such damages. |
40 |
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*/ |
41 |
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|
42 |
+ |
#include <stack> |
43 |
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#include "selection/SelectionEvaluator.hpp" |
44 |
+ |
#include "primitives/Atom.hpp" |
45 |
+ |
#include "primitives/DirectionalAtom.hpp" |
46 |
+ |
#include "primitives/RigidBody.hpp" |
47 |
+ |
#include "primitives/Molecule.hpp" |
48 |
+ |
|
49 |
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namespace oopse { |
50 |
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|
51 |
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|
52 |
< |
bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) { |
52 |
> |
SelectionEvaluator::SelectionEvaluator(SimInfo* si) |
53 |
> |
: info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){ |
54 |
> |
|
55 |
> |
nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies(); |
56 |
> |
} |
57 |
> |
|
58 |
> |
bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) { |
59 |
> |
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 |
< |
return false; |
63 |
> |
error = true; |
64 |
> |
errorMessage = compiler.getErrorMessage(); |
65 |
> |
std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl; |
66 |
> |
return false; |
67 |
|
} |
68 |
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|
69 |
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pc = 0; |
70 |
|
aatoken = compiler.getAatokenCompiled(); |
71 |
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linenumbers = compiler.getLineNumbers(); |
72 |
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lineIndices = compiler.getLineIndices(); |
73 |
+ |
|
74 |
+ |
std::vector<std::vector<Token> >::const_iterator i; |
75 |
+ |
|
76 |
+ |
isDynamic_ = false; |
77 |
+ |
for (i = aatoken.begin(); i != aatoken.end(); ++i) { |
78 |
+ |
if (containDynamicToken(*i)) { |
79 |
+ |
isDynamic_ = true; |
80 |
+ |
break; |
81 |
+ |
} |
82 |
+ |
} |
83 |
+ |
|
84 |
+ |
isLoaded_ = true; |
85 |
|
return true; |
86 |
< |
} |
86 |
> |
} |
87 |
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|
88 |
< |
void SelectionEvaluator::clearState() { |
63 |
< |
for (int i = scriptLevelMax; --i >= 0; ) |
64 |
< |
stack[i].clear(); |
65 |
< |
scriptLevel = 0; |
88 |
> |
void SelectionEvaluator::clearState() { |
89 |
|
error = false; |
90 |
|
errorMessage = ""; |
91 |
< |
} |
91 |
> |
} |
92 |
|
|
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 |
|
clearState(); |
100 |
|
return loadScriptFileInternal(filename); |
101 |
< |
} |
101 |
> |
} |
102 |
|
|
103 |
< |
bool SelectionEvaluator::loadScriptFileInternal(const string & filename) { |
103 |
> |
bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) { |
104 |
> |
std::ifstream ifs(filename.c_str()); |
105 |
> |
if (!ifs.is_open()) { |
106 |
> |
return false; |
107 |
> |
} |
108 |
|
|
109 |
< |
} |
109 |
> |
const int bufferSize = 65535; |
110 |
> |
char buffer[bufferSize]; |
111 |
> |
std::string script; |
112 |
> |
while(ifs.getline(buffer, bufferSize)) { |
113 |
> |
script += buffer; |
114 |
> |
} |
115 |
> |
return loadScript(filename, script); |
116 |
> |
} |
117 |
|
|
118 |
< |
void SelectionEvaluator::instructionDispatchLoop(){ |
119 |
< |
|
118 |
> |
void SelectionEvaluator::instructionDispatchLoop(BitSet& bs){ |
119 |
> |
|
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(); |
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 |
|
} |
102 |
– |
} |
136 |
|
|
137 |
< |
BitSet SelectionEvaluator::expression(std::vector<Token>& code, int pcStart) { |
105 |
< |
int numberOfAtoms = viewer.getAtomCount(); |
106 |
< |
BitSet bs; |
107 |
< |
BitSet[] stack = new BitSet[10]; |
108 |
< |
int sp = 0; |
137 |
> |
} |
138 |
|
|
139 |
< |
for (int pc = pcStart; ; ++pc) { |
139 |
> |
BitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) { |
140 |
> |
BitSet bs; |
141 |
> |
std::stack<BitSet> stack; |
142 |
> |
|
143 |
> |
for (int pc = pcStart; pc < code.size(); ++pc) { |
144 |
|
Token instruction = code[pc]; |
145 |
|
|
146 |
|
switch (instruction.tok) { |
149 |
|
case Token::expressionEnd: |
150 |
|
break; |
151 |
|
case Token::all: |
152 |
< |
bs = stack[sp++] = new BitSet(numberOfAtoms); |
153 |
< |
for (int i = numberOfAtoms; --i >= 0; ) |
154 |
< |
bs.set(i); |
152 |
> |
bs = BitSet(nStuntDouble); |
153 |
> |
bs.setAll(); |
154 |
> |
stack.push(bs); |
155 |
|
break; |
156 |
|
case Token::none: |
157 |
< |
stack[sp++] = new BitSet(); |
157 |
> |
bs = BitSet(nStuntDouble); |
158 |
> |
stack.push(bs); |
159 |
|
break; |
160 |
|
case Token::opOr: |
161 |
< |
bs = stack[--sp]; |
162 |
< |
stack[sp-1].or(bs); |
161 |
> |
bs = stack.top(); |
162 |
> |
stack.pop(); |
163 |
> |
stack.top() |= bs; |
164 |
|
break; |
165 |
|
case Token::opAnd: |
166 |
< |
bs = stack[--sp]; |
167 |
< |
stack[sp-1].and(bs); |
166 |
> |
bs = stack.top(); |
167 |
> |
stack.pop(); |
168 |
> |
stack.top() &= bs; |
169 |
|
break; |
170 |
|
case Token::opNot: |
171 |
< |
bs = stack[sp - 1]; |
136 |
< |
notSet(bs); |
171 |
> |
stack.top().flip(); |
172 |
|
break; |
173 |
|
case Token::within: |
174 |
< |
bs = stack[sp - 1]; |
175 |
< |
stack[sp - 1] = new BitSet(); |
141 |
< |
withinInstruction(instruction, bs, stack[sp - 1]); |
174 |
> |
|
175 |
> |
withinInstruction(instruction, stack.top()); |
176 |
|
break; |
177 |
< |
case Token::selected: |
178 |
< |
stack[sp++] = copyBitSet(viewer.getSelectionSet()); |
179 |
< |
break; |
177 |
> |
//case Token::selected: |
178 |
> |
// stack.push(getSelectionSet()); |
179 |
> |
// break; |
180 |
|
case Token::name: |
181 |
< |
|
181 |
> |
stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value))); |
182 |
|
break; |
183 |
< |
case Token::index: |
184 |
< |
|
183 |
> |
case Token::index: |
184 |
> |
stack.push(indexInstruction(instruction.value)); |
185 |
|
break; |
152 |
– |
case Token::molname: |
153 |
– |
|
154 |
– |
break; |
155 |
– |
case Token::molindex: |
156 |
– |
break; |
186 |
|
case Token::identifier: |
187 |
< |
stack[sp++] = lookupIdentifierValue((std::string)instruction.value); |
187 |
> |
stack.push(lookupValue(boost::any_cast<std::string>(instruction.value))); |
188 |
|
break; |
189 |
|
case Token::opLT: |
190 |
|
case Token::opLE: |
192 |
|
case Token::opGT: |
193 |
|
case Token::opEQ: |
194 |
|
case Token::opNE: |
195 |
< |
bs = stack[sp++] = new BitSet(); |
167 |
< |
comparatorInstruction(instruction, bs); |
195 |
> |
stack.push(comparatorInstruction(instruction)); |
196 |
|
break; |
197 |
|
default: |
198 |
|
unrecognizedExpression(); |
199 |
|
} |
200 |
|
} |
201 |
< |
if (sp != 1) |
201 |
> |
if (stack.size() != 1) |
202 |
|
evalError("atom expression compiler error - stack over/underflow"); |
203 |
< |
return stack[0]; |
203 |
> |
|
204 |
> |
return stack.top(); |
205 |
|
} |
206 |
|
|
207 |
|
|
208 |
|
|
209 |
< |
void SelectionEvaluator::comparatorInstruction(Token instruction, BitSet bs) { |
209 |
> |
BitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) { |
210 |
|
int comparator = instruction.tok; |
211 |
|
int property = instruction.intValue; |
212 |
< |
float propertyValue = 0; // just for temperature |
213 |
< |
int comparisonValue = ((Integer)instruction.value).intValue(); |
214 |
< |
int numberOfAtoms = viewer.getAtomCount(); |
215 |
< |
Frame frame = viewer.getFrame(); |
216 |
< |
for (int i = 0; i < numberOfAtoms; ++i) { |
217 |
< |
Atom atom = frame.getAtomAt(i); |
218 |
< |
switch (property) { |
219 |
< |
case Token::mass: |
220 |
< |
//propertyValue = atom.getAtomNumber(); |
221 |
< |
break; |
222 |
< |
case Token::charge: |
212 |
> |
float comparisonValue = boost::any_cast<float>(instruction.value); |
213 |
> |
float propertyValue; |
214 |
> |
BitSet bs(nStuntDouble); |
215 |
> |
bs.clearAll(); |
216 |
> |
|
217 |
> |
SimInfo::MoleculeIterator mi; |
218 |
> |
Molecule* mol; |
219 |
> |
Molecule::AtomIterator ai; |
220 |
> |
Atom* atom; |
221 |
> |
Molecule::RigidBodyIterator rbIter; |
222 |
> |
RigidBody* rb; |
223 |
> |
|
224 |
> |
for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
225 |
|
|
226 |
< |
break; |
227 |
< |
case Token::dipole: |
197 |
< |
|
198 |
< |
break; |
199 |
< |
default: |
200 |
< |
unrecognizedAtomProperty(property); |
226 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
227 |
> |
compareProperty(atom, bs, property, comparator, comparisonValue); |
228 |
|
} |
229 |
< |
bool match = false; |
230 |
< |
switch (comparator) { |
231 |
< |
case Token::opLT: |
232 |
< |
match = propertyValue < comparisonValue; |
206 |
< |
break; |
207 |
< |
case Token::opLE: |
208 |
< |
match = propertyValue <= comparisonValue; |
209 |
< |
break; |
210 |
< |
case Token::opGE: |
211 |
< |
match = propertyValue >= comparisonValue; |
212 |
< |
break; |
213 |
< |
case Token::opGT: |
214 |
< |
match = propertyValue > comparisonValue; |
215 |
< |
break; |
216 |
< |
case Token::opEQ: |
217 |
< |
match = propertyValue == comparisonValue; |
218 |
< |
break; |
219 |
< |
case Token::opNE: |
220 |
< |
match = propertyValue != comparisonValue; |
221 |
< |
break; |
222 |
< |
} |
223 |
< |
if (match) |
224 |
< |
bs.set(i); |
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 |
|
} |
237 |
|
|
238 |
< |
void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs, BitSet& bsResult) |
238 |
> |
void SelectionEvaluator::compareProperty(StuntDouble* sd, BitSet& 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()); |
284 |
|
|
285 |
+ |
} |
286 |
+ |
|
287 |
+ |
void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs){ |
288 |
+ |
|
289 |
|
boost::any withinSpec = instruction.value; |
290 |
+ |
float distance; |
291 |
|
if (withinSpec.type() == typeid(float)){ |
292 |
< |
withinDistance(boost::any_cast<float>(withinSpec), bs, bsResult); |
293 |
< |
return; |
292 |
> |
distance = boost::any_cast<float>(withinSpec); |
293 |
> |
} else if (withinSpec.type() == typeid(int)) { |
294 |
> |
distance = boost::any_cast<int>(withinSpec); |
295 |
> |
} else { |
296 |
> |
evalError("casting error in withinInstruction"); |
297 |
> |
bs.clearAll(); |
298 |
|
} |
299 |
|
|
300 |
< |
evalError("Unrecognized within parameter:" + withinSpec); |
237 |
< |
} |
238 |
< |
|
239 |
< |
void SelectionEvaluator::withinDistance(float distance, const BitSet& bs, const BitSet& bsResult) { |
240 |
< |
Frame frame = viewer.getFrame(); |
241 |
< |
for (int i = frame.getAtomCount(); --i >= 0; ) { |
242 |
< |
if (bs.get(i)) { |
243 |
< |
Atom atom = frame.getAtomAt(i); |
244 |
< |
AtomIterator iterWithin = |
245 |
< |
frame.getWithinIterator(atom, distance); |
246 |
< |
while (iterWithin.hasNext()) |
247 |
< |
bsResult.set(iterWithin.next().getAtomIndex()); |
248 |
< |
} |
249 |
< |
} |
300 |
> |
bs = distanceFinder.find(bs, distance); |
301 |
|
} |
302 |
|
|
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(std::make_pair(variable, expression(statement, 2))); |
307 |
> |
|
308 |
> |
variables.insert(VariablesType::value_type(variable, expression(statement, 2))); |
309 |
|
} |
259 |
– |
} |
310 |
|
|
261 |
– |
/** @todo */ |
262 |
– |
void SelectionEvaluator::predefine(const std::string& script) { |
311 |
|
|
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 = (std::string)statement[1].value; |
327 |
< |
variables.insert(std::make_pair(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(){ |
345 |
< |
viewer.setSelectionSet(expression(statement, 1)); |
346 |
< |
} |
344 |
> |
void SelectionEvaluator::select(BitSet& bs){ |
345 |
> |
bs = expression(statement, 1); |
346 |
> |
} |
347 |
|
|
348 |
< |
BitSet SelectionEvaluator::lookupValue(const std::string& variable){ |
348 |
> |
BitSet SelectionEvaluator::lookupValue(const std::string& variable){ |
349 |
|
|
350 |
+ |
BitSet bs(nStuntDouble); |
351 |
|
std::map<std::string, boost::any>::iterator i = variables.find(variable); |
352 |
< |
|
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 |
< |
BitSet bs = expression(boost::any_cast(i->second), 2); |
358 |
< |
i->second = bs; /**@todo fixme */ |
359 |
< |
return bs; |
360 |
< |
} |
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 |
> |
} |
361 |
> |
} else { |
362 |
> |
unrecognizedIdentifier(variable); |
363 |
|
} |
364 |
|
|
365 |
< |
} |
365 |
> |
return bs; |
366 |
> |
} |
367 |
|
|
368 |
+ |
BitSet SelectionEvaluator::nameInstruction(const std::string& name){ |
369 |
+ |
|
370 |
+ |
return nameFinder.match(name); |
371 |
+ |
|
372 |
+ |
} |
373 |
+ |
|
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 |
+ |
} |
380 |
+ |
} |
381 |
+ |
|
382 |
+ |
return false; |
383 |
+ |
} |
384 |
+ |
|
385 |
+ |
void SelectionEvaluator::clearDefinitionsAndLoadPredefined() { |
386 |
+ |
variables.clear(); |
387 |
+ |
//load predefine |
388 |
+ |
//predefine(); |
389 |
+ |
} |
390 |
+ |
|
391 |
+ |
BitSet SelectionEvaluator::evaluate() { |
392 |
+ |
BitSet bs(nStuntDouble); |
393 |
+ |
if (isLoaded_) { |
394 |
+ |
pc = 0; |
395 |
+ |
instructionDispatchLoop(bs); |
396 |
+ |
} |
397 |
+ |
|
398 |
+ |
return bs; |
399 |
+ |
} |
400 |
+ |
|
401 |
+ |
BitSet SelectionEvaluator::indexInstruction(const boost::any& value) { |
402 |
+ |
BitSet 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 |
+ |
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 |
+ |
bs = indexFinder.find(indexRange.first, indexRange.second); |
418 |
+ |
} |
419 |
+ |
} |
420 |
+ |
|
421 |
+ |
return bs; |
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 |
|
} |