src/selection/SelectionEvaluator.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */

#include "selection/SelectionEvaluator.hpp"
namespace oopse {


bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
    this->filename = filename;
    this->script = script;
    if (! compiler.compile(filename, script)) {
        error = true;
        errorMessage = compiler.getErrorMessage();
        return false;
    }

    pc = 0;
    aatoken = compiler.getAatokenCompiled();
    linenumbers = compiler.getLineNumbers();
    lineIndices = compiler.getLineIndices();
    return true;
}

void SelectionEvaluator::clearState() {
    for (int i = scriptLevelMax; --i >= 0; )
        stack[i].clear();
    scriptLevel = 0;
    error = false;
    errorMessage = "";
}

bool SelectionEvaluator::loadScriptString(const std::string& script) {
    clearState();
    return loadScript("", script);
}

bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
    clearState();
    return loadScriptFileInternal(filename);
}


void SelectionEvaluator::instructionDispatchLoop(){

    while ( pc < aatoken.size()) {
        statement = aatoken[pc++];
        statementLength = statement.size();
        Token token = statement[0];
        switch (token.tok) {
            case Token::define:
                define();
            break;
            case Token::select:
                select();
            break;
            default:
                unrecognizedCommand(token);
            return;
        }
    }
}

  void SelectionEvaluator::predefine(const std::string& script) {
    if (compiler.compile("#predefine", script)) {
      std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
      if (aatoken.size() != 1) {
        viewer.scriptStatus("predefinition does not have exactly 1 command:"
                            + script);
        return;
      }

      std::vector<Token> statement = aatoken[0];

      if (statement.size() > 2) {
        int tok = statement[1].tok;
        if (tok == Token::identifier ||
            (tok & Token::predefinedset) == Token::predefinedset) {
          std::string variable = (std::string)statement[1].value;
          variables.put(variable, statement);
        } else {
          viewer.scriptStatus("invalid variable name:" + script);
        }
      } else {
        viewer.scriptStatus("bad predefinition length:" + script);
      }
    } else {
      viewer.scriptStatus("predefined set compile error:" + script +
                          "\ncompile error:" + compiler.getErrorMessage());
    }
  }


  BitSet SelectionEvaluator::expression(std::vector<Token>& code, int pcStart) {
    int numberOfAtoms = viewer.getAtomCount();
    BitSet bs;
    BitSet[] stack = new BitSet[10];
    int sp = 0;

    for (int pc = pcStart; ; ++pc) {
      Token instruction = code[pc];
      if (logMessages)
        viewer.scriptStatus("instruction=" + instruction);
      switch (instruction.tok) {
      case Token::expressionBegin:
        break;
      case Token::expressionEnd:
        break expression_loop;
      case Token::all:
        bs = stack[sp++] = new BitSet(numberOfAtoms);
        for (int i = numberOfAtoms; --i >= 0; )
          bs.set(i);
        break;
      case Token::none:
        stack[sp++] = new BitSet();
        break;
      case Token::opOr:
        bs = stack[--sp];
        stack[sp-1].or(bs);
        break;
      case Token::opAnd:
        bs = stack[--sp];
        stack[sp-1].and(bs);
        break;
      case Token::opNot:
        bs = stack[sp - 1];
        notSet(bs);
        break;
      case Token::within:
        bs = stack[sp - 1];
        stack[sp - 1] = new BitSet();
        withinInstruction(instruction, bs, stack[sp - 1]);
        break;
      case Token::selected:
        stack[sp++] = copyBitSet(viewer.getSelectionSet());
        break;
      case Token::name:

        break;
      case  Token::index:
        
        break;
      case Token::molname:  

        break;
      case Token::molindex:
        break;
      case Token::identifier:
        stack[sp++] = lookupIdentifierValue((std::string)instruction.value);
        break;
      case Token::opLT:
      case Token::opLE:
      case Token::opGE:
      case Token::opGT:
      case Token::opEQ:
      case Token::opNE:
        bs = stack[sp++] = new BitSet();
        comparatorInstruction(instruction, bs);
        break;
      default:
        unrecognizedExpression();
      }
    }
    if (sp != 1)
      evalError("atom expression compiler error - stack over/underflow");
    return stack[0];
  }


  void SelectionEvaluator::comparatorInstruction(Token instruction, BitSet bs) {
    int comparator = instruction.tok;
    int property = instruction.intValue;
    float propertyValue = 0; // just for temperature
    int comparisonValue = ((Integer)instruction.value).intValue();
    int numberOfAtoms = viewer.getAtomCount();
    Frame frame = viewer.getFrame();
    for (int i = 0; i < numberOfAtoms; ++i) {
      Atom atom = frame.getAtomAt(i);
      switch (property) {
      case Token::mass:
        //propertyValue = atom.getAtomNumber();
        break;
      case Token::charge:

        break;
      case Token::dipole:

        break; 
      default:
        unrecognizedAtomProperty(property);
      }
      bool match = false;
      switch (comparator) {
      case Token::opLT:
        match = propertyValue < comparisonValue;
        break;
      case Token::opLE:
        match = propertyValue <= comparisonValue;
        break;
      case Token::opGE:
        match = propertyValue >= comparisonValue;
        break;
      case Token::opGT:
        match = propertyValue > comparisonValue;
        break;
      case Token::opEQ:
        match = propertyValue == comparisonValue;
        break;
      case Token::opNE:
        match = propertyValue != comparisonValue;
        break;
      }
      if (match)
        bs.set(i);
    }
  }

void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs, BitSet& bsResult)

    boost::any withinSpec = instruction.value;
    if (withinSpec instanceof Float) {
        withinDistance(((Float)withinSpec).floatValue(), bs, bsResult);
        return;
    }
    evalError("Unrecognized within parameter:" + withinSpec);
}

  void SelectionEvaluator::withinDistance(float distance, BitSet bs, BitSet bsResult) {
    Frame frame = viewer.getFrame();
    for (int i = frame.getAtomCount(); --i >= 0; ) {
      if (bs.get(i)) {
        Atom atom = frame.getAtomAt(i);
        AtomIterator iterWithin =
          frame.getWithinIterator(atom, distance);
        while (iterWithin.hasNext())
          bsResult.set(iterWithin.next().getAtomIndex());
      }
    }
  }

  void SelectionEvaluator::define() {
    std::string variable = (std::string)statement[1].value;
    variables.insert(std::make_pair(variable, expression(statement, 2)));
  }
}

  void SelectionEvaluator::predefine(Token[] statement) {
    std::string variable = (std::string)statement[1].value;
    variables.put(variable, statement);
  }

  void SelectionEvaluator::select(){
      viewer.setSelectionSet(expression(statement, 1));
  }
  
  }
Revision:	281
Committed:	Wed Feb 2 23:13:11 2005 UTC (20 years, 9 months ago) by tim
File size:	9198 byte(s)
Log Message:	selection library in progress, except SelectionEvaluator, other files are compiled
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#include "selection/SelectionEvaluator.hpp"
43	namespace oopse {
44
45
46	bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
47	this->filename = filename;
48	this->script = script;
49	if (! compiler.compile(filename, script)) {
50	error = true;
51	errorMessage = compiler.getErrorMessage();
52	return false;
53	}
54
55	pc = 0;
56	aatoken = compiler.getAatokenCompiled();
57	linenumbers = compiler.getLineNumbers();
58	lineIndices = compiler.getLineIndices();
59	return true;
60	}
61
62	void SelectionEvaluator::clearState() {
63	for (int i = scriptLevelMax; --i >= 0; )
64	stack[i].clear();
65	scriptLevel = 0;
66	error = false;
67	errorMessage = "";
68	}
69
70	bool SelectionEvaluator::loadScriptString(const std::string& script) {
71	clearState();
72	return loadScript("", script);
73	}
74
75	bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
76	clearState();
77	return loadScriptFileInternal(filename);
78	}
79
80
81	void SelectionEvaluator::instructionDispatchLoop(){
82
83	while ( pc < aatoken.size()) {
84	statement = aatoken[pc++];
85	statementLength = statement.size();
86	Token token = statement[0];
87	switch (token.tok) {
88	case Token::define:
89	define();
90	break;
91	case Token::select:
92	select();
93	break;
94	default:
95	unrecognizedCommand(token);
96	return;
97	}
98	}
99	}
100
101	void SelectionEvaluator::predefine(const std::string& script) {
102	if (compiler.compile("#predefine", script)) {
103	std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
104	if (aatoken.size() != 1) {
105	viewer.scriptStatus("predefinition does not have exactly 1 command:"
106	+ script);
107	return;
108	}
109
110	std::vector<Token> statement = aatoken[0];
111
112	if (statement.size() > 2) {
113	int tok = statement[1].tok;
114	if (tok == Token::identifier \|\|
115	(tok & Token::predefinedset) == Token::predefinedset) {
116	std::string variable = (std::string)statement[1].value;
117	variables.put(variable, statement);
118	} else {
119	viewer.scriptStatus("invalid variable name:" + script);
120	}
121	} else {
122	viewer.scriptStatus("bad predefinition length:" + script);
123	}
124	} else {
125	viewer.scriptStatus("predefined set compile error:" + script +
126	"\ncompile error:" + compiler.getErrorMessage());
127	}
128	}
129
130
131
132	BitSet SelectionEvaluator::expression(std::vector<Token>& code, int pcStart) {
133	int numberOfAtoms = viewer.getAtomCount();
134	BitSet bs;
135	BitSet[] stack = new BitSet[10];
136	int sp = 0;
137
138	for (int pc = pcStart; ; ++pc) {
139	Token instruction = code[pc];
140	if (logMessages)
141	viewer.scriptStatus("instruction=" + instruction);
142	switch (instruction.tok) {
143	case Token::expressionBegin:
144	break;
145	case Token::expressionEnd:
146	break expression_loop;
147	case Token::all:
148	bs = stack[sp++] = new BitSet(numberOfAtoms);
149	for (int i = numberOfAtoms; --i >= 0; )
150	bs.set(i);
151	break;
152	case Token::none:
153	stack[sp++] = new BitSet();
154	break;
155	case Token::opOr:
156	bs = stack[--sp];
157	stack[sp-1].or(bs);
158	break;
159	case Token::opAnd:
160	bs = stack[--sp];
161	stack[sp-1].and(bs);
162	break;
163	case Token::opNot:
164	bs = stack[sp - 1];
165	notSet(bs);
166	break;
167	case Token::within:
168	bs = stack[sp - 1];
169	stack[sp - 1] = new BitSet();
170	withinInstruction(instruction, bs, stack[sp - 1]);
171	break;
172	case Token::selected:
173	stack[sp++] = copyBitSet(viewer.getSelectionSet());
174	break;
175	case Token::name:
176
177	break;
178	case Token::index:
179
180	break;
181	case Token::molname:
182
183	break;
184	case Token::molindex:
185	break;
186	case Token::identifier:
187	stack[sp++] = lookupIdentifierValue((std::string)instruction.value);
188	break;
189	case Token::opLT:
190	case Token::opLE:
191	case Token::opGE:
192	case Token::opGT:
193	case Token::opEQ:
194	case Token::opNE:
195	bs = stack[sp++] = new BitSet();
196	comparatorInstruction(instruction, bs);
197	break;
198	default:
199	unrecognizedExpression();
200	}
201	}
202	if (sp != 1)
203	evalError("atom expression compiler error - stack over/underflow");
204	return stack[0];
205	}
206
207
208
209	void SelectionEvaluator::comparatorInstruction(Token instruction, BitSet bs) {
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:
223
224	break;
225	case Token::dipole:
226
227	break;
228	default:
229	unrecognizedAtomProperty(property);
230	}
231	bool match = false;
232	switch (comparator) {
233	case Token::opLT:
234	match = propertyValue < comparisonValue;
235	break;
236	case Token::opLE:
237	match = propertyValue <= comparisonValue;
238	break;
239	case Token::opGE:
240	match = propertyValue >= comparisonValue;
241	break;
242	case Token::opGT:
243	match = propertyValue > comparisonValue;
244	break;
245	case Token::opEQ:
246	match = propertyValue == comparisonValue;
247	break;
248	case Token::opNE:
249	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	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	}