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namespace oopse { |
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|
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|
46 |
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bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) { |
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this->filename = filename; |
48 |
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this->script = script; |
49 |
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if (! compiler.compile(filename, script)) { |
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error = true; |
51 |
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errorMessage = compiler.getErrorMessage(); |
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return false; |
53 |
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} |
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|
55 |
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pc = 0; |
56 |
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aatoken = compiler.getAatokenCompiled(); |
57 |
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linenumbers = compiler.getLineNumbers(); |
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lineIndices = compiler.getLineIndices(); |
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return true; |
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} |
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|
62 |
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void SelectionEvaluator::clearState() { |
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for (int i = scriptLevelMax; --i >= 0; ) |
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stack[i].clear(); |
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scriptLevel = 0; |
66 |
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error = false; |
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errorMessage = ""; |
68 |
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} |
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|
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bool SelectionEvaluator::loadScriptString(const std::string& script) { |
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clearState(); |
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return loadScript("", script); |
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} |
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|
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bool SelectionEvaluator::loadScriptFile(const std::string& filename) { |
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clearState(); |
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return loadScriptFileInternal(filename); |
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} |
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|
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|
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void SelectionEvaluator::instructionDispatchLoop(){ |
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|
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while ( pc < aatoken.size()) { |
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statement = aatoken[pc++]; |
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statementLength = statement.size(); |
86 |
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Token token = statement[0]; |
87 |
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switch (token.tok) { |
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case Token::define: |
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define(); |
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break; |
91 |
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case Token::select: |
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select(); |
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break; |
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default: |
95 |
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unrecognizedCommand(token); |
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return; |
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} |
98 |
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} |
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} |
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|
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void SelectionEvaluator::predefine(const std::string& script) { |
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if (compiler.compile("#predefine", script)) { |
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std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled(); |
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if (aatoken.size() != 1) { |
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viewer.scriptStatus("predefinition does not have exactly 1 command:" |
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+ script); |
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return; |
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} |
109 |
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|
110 |
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std::vector<Token> statement = aatoken[0]; |
111 |
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|
112 |
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if (statement.size() > 2) { |
113 |
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int tok = statement[1].tok; |
114 |
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if (tok == Token::identifier || |
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(tok & Token::predefinedset) == Token::predefinedset) { |
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std::string variable = (std::string)statement[1].value; |
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variables.put(variable, statement); |
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} else { |
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viewer.scriptStatus("invalid variable name:" + script); |
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} |
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} else { |
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viewer.scriptStatus("bad predefinition length:" + script); |
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} |
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} else { |
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viewer.scriptStatus("predefined set compile error:" + script + |
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"\ncompile error:" + compiler.getErrorMessage()); |
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} |
128 |
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} |
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|
130 |
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|
131 |
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|
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BitSet SelectionEvaluator::expression(std::vector<Token>& code, int pcStart) { |
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int numberOfAtoms = viewer.getAtomCount(); |
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BitSet bs; |
135 |
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BitSet[] stack = new BitSet[10]; |
136 |
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int sp = 0; |
137 |
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|
138 |
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for (int pc = pcStart; ; ++pc) { |
139 |
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Token instruction = code[pc]; |
140 |
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if (logMessages) |
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viewer.scriptStatus("instruction=" + instruction); |
142 |
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switch (instruction.tok) { |
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case Token::expressionBegin: |
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break; |
145 |
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case Token::expressionEnd: |
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break expression_loop; |
147 |
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case Token::all: |
148 |
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bs = stack[sp++] = new BitSet(numberOfAtoms); |
149 |
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for (int i = numberOfAtoms; --i >= 0; ) |
150 |
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bs.set(i); |
151 |
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break; |
152 |
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case Token::none: |
153 |
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stack[sp++] = new BitSet(); |
154 |
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break; |
155 |
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case Token::opOr: |
156 |
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bs = stack[--sp]; |
157 |
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stack[sp-1].or(bs); |
158 |
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break; |
159 |
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case Token::opAnd: |
160 |
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bs = stack[--sp]; |
161 |
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stack[sp-1].and(bs); |
162 |
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break; |
163 |
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case Token::opNot: |
164 |
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bs = stack[sp - 1]; |
165 |
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notSet(bs); |
166 |
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break; |
167 |
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case Token::within: |
168 |
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bs = stack[sp - 1]; |
169 |
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stack[sp - 1] = new BitSet(); |
170 |
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withinInstruction(instruction, bs, stack[sp - 1]); |
171 |
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break; |
172 |
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case Token::selected: |
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stack[sp++] = copyBitSet(viewer.getSelectionSet()); |
174 |
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break; |
175 |
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case Token::name: |
176 |
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|
177 |
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break; |
178 |
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case Token::index: |
179 |
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|
180 |
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break; |
181 |
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case Token::molname: |
182 |
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|
183 |
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break; |
184 |
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case Token::molindex: |
185 |
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break; |
186 |
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case Token::identifier: |
187 |
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stack[sp++] = lookupIdentifierValue((std::string)instruction.value); |
188 |
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break; |
189 |
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case Token::opLT: |
190 |
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case Token::opLE: |
191 |
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case Token::opGE: |
192 |
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case Token::opGT: |
193 |
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case Token::opEQ: |
194 |
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case Token::opNE: |
195 |
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bs = stack[sp++] = new BitSet(); |
196 |
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comparatorInstruction(instruction, bs); |
197 |
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break; |
198 |
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default: |
199 |
+ |
unrecognizedExpression(); |
200 |
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} |
201 |
+ |
} |
202 |
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if (sp != 1) |
203 |
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evalError("atom expression compiler error - stack over/underflow"); |
204 |
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return stack[0]; |
205 |
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} |
206 |
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|
207 |
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|
208 |
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|
209 |
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void SelectionEvaluator::comparatorInstruction(Token instruction, BitSet bs) { |
210 |
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int comparator = instruction.tok; |
211 |
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int property = instruction.intValue; |
212 |
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float propertyValue = 0; // just for temperature |
213 |
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int comparisonValue = ((Integer)instruction.value).intValue(); |
214 |
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int numberOfAtoms = viewer.getAtomCount(); |
215 |
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Frame frame = viewer.getFrame(); |
216 |
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for (int i = 0; i < numberOfAtoms; ++i) { |
217 |
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Atom atom = frame.getAtomAt(i); |
218 |
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switch (property) { |
219 |
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case Token::mass: |
220 |
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//propertyValue = atom.getAtomNumber(); |
221 |
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break; |
222 |
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case Token::charge: |
223 |
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|
224 |
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break; |
225 |
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case Token::dipole: |
226 |
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|
227 |
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break; |
228 |
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default: |
229 |
+ |
unrecognizedAtomProperty(property); |
230 |
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} |
231 |
+ |
bool match = false; |
232 |
+ |
switch (comparator) { |
233 |
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case Token::opLT: |
234 |
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match = propertyValue < comparisonValue; |
235 |
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break; |
236 |
+ |
case Token::opLE: |
237 |
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match = propertyValue <= comparisonValue; |
238 |
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break; |
239 |
+ |
case Token::opGE: |
240 |
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match = propertyValue >= comparisonValue; |
241 |
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break; |
242 |
+ |
case Token::opGT: |
243 |
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match = propertyValue > comparisonValue; |
244 |
+ |
break; |
245 |
+ |
case Token::opEQ: |
246 |
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match = propertyValue == comparisonValue; |
247 |
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break; |
248 |
+ |
case Token::opNE: |
249 |
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match = propertyValue != comparisonValue; |
250 |
+ |
break; |
251 |
+ |
} |
252 |
+ |
if (match) |
253 |
+ |
bs.set(i); |
254 |
+ |
} |
255 |
+ |
} |
256 |
+ |
|
257 |
+ |
void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs, BitSet& bsResult) |
258 |
+ |
|
259 |
+ |
boost::any withinSpec = instruction.value; |
260 |
+ |
if (withinSpec instanceof Float) { |
261 |
+ |
withinDistance(((Float)withinSpec).floatValue(), bs, bsResult); |
262 |
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return; |
263 |
+ |
} |
264 |
+ |
evalError("Unrecognized within parameter:" + withinSpec); |
265 |
+ |
} |
266 |
+ |
|
267 |
+ |
void SelectionEvaluator::withinDistance(float distance, BitSet bs, BitSet bsResult) { |
268 |
+ |
Frame frame = viewer.getFrame(); |
269 |
+ |
for (int i = frame.getAtomCount(); --i >= 0; ) { |
270 |
+ |
if (bs.get(i)) { |
271 |
+ |
Atom atom = frame.getAtomAt(i); |
272 |
+ |
AtomIterator iterWithin = |
273 |
+ |
frame.getWithinIterator(atom, distance); |
274 |
+ |
while (iterWithin.hasNext()) |
275 |
+ |
bsResult.set(iterWithin.next().getAtomIndex()); |
276 |
+ |
} |
277 |
+ |
} |
278 |
+ |
} |
279 |
+ |
|
280 |
+ |
void SelectionEvaluator::define() { |
281 |
+ |
std::string variable = (std::string)statement[1].value; |
282 |
+ |
variables.insert(std::make_pair(variable, expression(statement, 2))); |
283 |
+ |
} |
284 |
+ |
} |
285 |
+ |
|
286 |
+ |
void SelectionEvaluator::predefine(Token[] statement) { |
287 |
+ |
std::string variable = (std::string)statement[1].value; |
288 |
+ |
variables.put(variable, statement); |
289 |
+ |
} |
290 |
+ |
|
291 |
+ |
void SelectionEvaluator::select(){ |
292 |
+ |
viewer.setSelectionSet(expression(statement, 1)); |
293 |
+ |
} |
294 |
+ |
|
295 |
+ |
} |