src/selection/SelectionCompiler.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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */

#include "selection/SelectionCompiler.hpp"
#include "utils/StringUtils.hpp"
namespace OpenMD {

  bool SelectionCompiler::compile(const std::string& filename, 
                                  const std::string& script) {

    this->filename = filename;
    this->script = script;
    lineNumbers.clear();
    lineIndices.clear();
    aatokenCompiled.clear();
        
    if (internalCompile()) {
      return true;
    }
    
    int icharEnd;
    if ((icharEnd = script.find('\r', ichCurrentCommand)) == std::string::npos &&
        (icharEnd = script.find('\n', ichCurrentCommand)) == std::string::npos) {
      icharEnd = script.size();
    }
    errorLine = script.substr(ichCurrentCommand, icharEnd);
    return false;
  }

  bool SelectionCompiler::internalCompile(){

    cchScript = script.size();
    ichToken = 0;
    lineCurrent = 1;

    error = false;

    //std::vector<Token> lltoken;
    aatokenCompiled.clear();
    std::vector<Token> ltoken;

    Token tokenCommand;
    int tokCommand = Token::nada;

    for ( ; true; ichToken += cchToken) {
      if (lookingAtLeadingWhitespace())
        continue;
      //if (lookingAtComment())
      //    continue;
      bool endOfLine = lookingAtEndOfLine();
      if (endOfLine || lookingAtEndOfStatement()) {
        if (tokCommand != Token::nada) {
          if (! compileCommand(ltoken)) {
            return false;
          }
          aatokenCompiled.push_back(atokenCommand);
          lineNumbers.push_back(lineCurrent);
          lineIndices.push_back(ichCurrentCommand);
          ltoken.clear();
          tokCommand = Token::nada;
        }
            
        if (ichToken < cchScript) {
          if (endOfLine)
            ++lineCurrent;
          continue;
        }
        break;
      }

      if (tokCommand != Token::nada) {
        if (lookingAtString()) {
          std::string str = getUnescapedStringLiteral();
          ltoken.push_back(Token(Token::string, str));
          continue;
        }
        //if ((tokCommand & Token::specialstring) != 0 &&
        //    lookingAtSpecialString()) {
        //    std::string str = script.substr(ichToken, ichToken + cchToken);
        //    ltoken.push_back(Token(Token::string, str));
        //    continue;
        //}
        if (lookingAtDecimal((tokCommand & Token::negnums) != 0)) {
          float value = lexi_cast<float>(script.substr(ichToken, cchToken));        
          ltoken.push_back(Token(Token::decimal, boost::any(value)));
          continue;
        }
        if (lookingAtInteger((tokCommand & Token::negnums) != 0)) {

          int val = lexi_cast<int>(script.substr(ichToken, cchToken));
          ltoken.push_back(Token(Token::integer,   boost::any(val)));
          continue;
        }
      }
      
      if (lookingAtLookupToken()) {
        std::string ident = script.substr(ichToken, cchToken);
        Token token;            
        Token* pToken = TokenMap::getInstance()->getToken(ident);
        if (pToken != NULL) {
          token = *pToken;
        } else {
          token = Token(Token::identifier, ident);
        }
            
        int tok = token.tok;
            
        switch (tokCommand) {
        case Token::nada:
          ichCurrentCommand = ichToken;
          //tokenCommand = token;
          tokCommand = tok;
          if ((tokCommand & Token::command) == 0)
            return commandExpected();
          break;

        case Token::define:
          if (ltoken.size() == 1) {
            // we are looking at the variable name
            if (tok != Token::identifier &&
                (tok & Token::predefinedset) != Token::predefinedset)
              return invalidExpressionToken(ident);
          } else {
            // we are looking at the expression
            if (tok != Token::identifier && 
                (tok & (Token::expression | Token::predefinedset)) == 0)
              return invalidExpressionToken(ident);
          }
                    
          break;

        case Token::select:
          if (tok != Token::identifier && (tok & Token::expression) == 0)
            return invalidExpressionToken(ident);
          break;
        }
        ltoken.push_back(token);
        continue;
      }

      if (ltoken.size() == 0) {
        return commandExpected();
      }
        
      return unrecognizedToken();
    }

    return true;
  }


  bool SelectionCompiler::lookingAtLeadingWhitespace() {

    int ichT = ichToken;
    while (ichT < cchScript && std::isspace(script[ichT])) {
      ++ichT;
    }
    cchToken = ichT - ichToken;
    return cchToken > 0;
  }

  bool SelectionCompiler::lookingAtEndOfLine() {
    if (ichToken == cchScript)
      return true;
    int ichT = ichToken;
    char ch = script[ichT];
    if (ch == '\r') {
      ++ichT;
      if (ichT < cchScript && script[ichT] == '\n')
        ++ichT;
    } else if (ch == '\n') {
      ++ichT;
    } else {
      return false;
    }
    cchToken = ichT - ichToken;
    return true;
  }

  bool SelectionCompiler::lookingAtEndOfStatement() {
    if (ichToken == cchScript || script[ichToken] != ';')
      return false;
    cchToken = 1;
    return true;
  }

  bool SelectionCompiler::lookingAtString() {
    if (ichToken == cchScript)
      return false;
    if (script[ichToken] != '"')
      return false;
    // remove support for single quote
    // in order to use it in atom expressions
    //    char chFirst = script.charAt(ichToken);
    //    if (chFirst != '"' && chFirst != '\'')
    //      return false;
    int ichT = ichToken + 1;
    //    while (ichT < cchScript && script.charAt(ichT++) != chFirst)
    char ch;
    bool previousCharBackslash = false;
    while (ichT < cchScript) {
      ch = script[ichT++];
      if (ch == '"' && !previousCharBackslash)
        break;
      previousCharBackslash = ch == '\\' ? !previousCharBackslash : false;
    }
    cchToken = ichT - ichToken;

    return true;
  }

  
  std::string SelectionCompiler::getUnescapedStringLiteral() {
    /** @todo */
    std::string sb(cchToken - 2, ' ');
    
    int ichMax = ichToken + cchToken - 1;
    int ich = ichToken + 1;

    while (ich < ichMax) {
      char ch = script[ich++];
      if (ch == '\\' && ich < ichMax) {
        ch = script[ich++];
        switch (ch) {
        case 'b':
          ch = '\b';
          break;
        case 'n':
          ch = '\n';
          break;
        case 't':
          ch = '\t';
          break;
        case 'r':
          ch = '\r';
          // fall into
        case '"':
        case '\\':
        case '\'':
          break;
        case 'x':
        case 'u':
          int digitCount = ch == 'x' ? 2 : 4;
          if (ich < ichMax) {
            int unicode = 0;
            for (int k = digitCount; --k >= 0 && ich < ichMax; ) {
              char chT = script[ich];
              int hexit = getHexitValue(chT);
              if (hexit < 0)
                break;
              unicode <<= 4;
              unicode += hexit;
              ++ich;
            }
            ch = (char)unicode;
          }
        }
      }
      sb.append(1, ch);
    }

    return sb;
  }

  int SelectionCompiler::getHexitValue(char ch) {
    if (ch >= '0' && ch <= '9')
      return ch - '0';
    else if (ch >= 'a' && ch <= 'f')
      return 10 + ch - 'a';
    else if (ch >= 'A' && ch <= 'F')
      return 10 + ch - 'A';
    else
      return -1;
  }

  bool SelectionCompiler::lookingAtSpecialString() {
    int ichT = ichToken;
    char ch = script[ichT];
    while (ichT < cchScript && ch != ';' && ch != '\r' && ch != '\n') {
      ++ichT;
    }
    cchToken = ichT - ichToken;
    return cchToken > 0;
  }

  bool SelectionCompiler::lookingAtDecimal(bool allowNegative) {
    if (ichToken == cchScript) {
      return false;
    }
    
    int ichT = ichToken;
    if (script[ichT] == '-') {
      ++ichT;
    }
    bool digitSeen = false;
    char ch = 'X';
    while (ichT < cchScript && std::isdigit(ch = script[ichT])) {
      ++ichT;
      digitSeen = true;
    }

    if (ichT == cchScript || ch != '.') {
      return false;
    }

    // to support DMPC.1, let's check the character before the dot
    if (ch == '.' && (ichT > 0) && std::isalpha(script[ichT - 1])) {
      return false;
    }

    ++ichT;
    while (ichT < cchScript && std::isdigit(script[ichT])) {
      ++ichT;
      digitSeen = true;
    }
    cchToken = ichT - ichToken;
    return digitSeen;
  }

  bool SelectionCompiler::lookingAtInteger(bool allowNegative) {
    if (ichToken == cchScript) {
      return false;
    }
    int ichT = ichToken;
    if (allowNegative && script[ichToken] == '-') {
      ++ichT;
    }
    int ichBeginDigits = ichT;
    while (ichT < cchScript && std::isdigit(script[ichT])) {
      ++ichT;
    }
    if (ichBeginDigits == ichT) {
      return false;
    }
    cchToken = ichT - ichToken;
    return true;
  }

  bool SelectionCompiler::lookingAtLookupToken() {
    if (ichToken == cchScript) {
      return false;
    }

    int ichT = ichToken;
    char ch;
    switch (ch = script[ichT++]) {
    case '(':
    case ')':
    case ',':
    case '[':
    case ']':
      break;
    case '&':
    case '|':
      if (ichT < cchScript && script[ichT] == ch) {
        ++ichT;
      }
      break;
    case '<':
    case '=':
    case '>':
      if (ichT < cchScript && ((ch = script[ichT]) == '<' || ch == '=' || ch == '>')) {
        ++ichT;
      }
      break;
    case '/':
    case '!':
      if (ichT < cchScript && script[ichT] == '=') {
        ++ichT;
      }
      break;
    default:
      if ((ch < 'a' || ch > 'z') && (ch < 'A' && ch > 'Z') && ch != '_') {
        return false;
      }
    case '*':
    case '?': // include question marks in identifier for atom expressions
      while (ichT < cchScript && !std::isspace(ch = script[ichT]) && 
             (std::isalpha(ch) ||std::isdigit(ch) || ch == '_' || ch == '.' || ch == '*' || ch == '?' || ch == '+' || ch == '-' || ch == '[' || ch == ']') ){

        ++ichT;
      }
      break;
    }

    cchToken = ichT - ichToken;

    return true;
  }

  bool SelectionCompiler::compileCommand(const std::vector<Token>& ltoken) {
    const Token& tokenCommand = ltoken[0];
    int tokCommand = tokenCommand.tok;

    atokenCommand = ltoken;
    if ((tokCommand & Token::expressionCommand) != 0 && !compileExpression()) {
      return false;
    }
    
    return true;
  }

  bool SelectionCompiler::compileExpression() {
    /** todo */
    int i = 1;
    int tokCommand = atokenCommand[0].tok;
    if (tokCommand == Token::define) {
      i = 2;
    } else if ((tokCommand & Token::embeddedExpression) != 0) {
      // look for the open parenthesis
      while (i < atokenCommand.size() &&
             atokenCommand[i].tok != Token::leftparen)
        ++i;
    }

    if (i >= atokenCommand.size()) {
      return true;
    }
    return compileExpression(i);
  }

                  
  bool SelectionCompiler::addTokenToPostfix(const Token& token) {
    ltokenPostfix.push_back(token);
    return true;
  }

  bool SelectionCompiler::compileExpression(int itoken) {
    ltokenPostfix.clear();
    for (int i = 0; i < itoken; ++i) {
      addTokenToPostfix(atokenCommand[i]);
    }
    
    atokenInfix = atokenCommand;
    itokenInfix = itoken;

    addTokenToPostfix(Token::tokenExpressionBegin);
    if (!clauseOr()) {
      return false;
    }
    
    addTokenToPostfix(Token::tokenExpressionEnd);
    if (itokenInfix != atokenInfix.size()) {
      return endOfExpressionExpected();
    }

    atokenCommand = ltokenPostfix;
    return true;
  }

  Token SelectionCompiler::tokenNext() {
    if (itokenInfix == atokenInfix.size()) {
      return Token();
    }
    return atokenInfix[itokenInfix++];
  }

  boost::any SelectionCompiler::valuePeek() {
    if (itokenInfix == atokenInfix.size()) {
      return boost::any();
    } else {
      return atokenInfix[itokenInfix].value;
    }
  }

  int SelectionCompiler::tokPeek() {
    if (itokenInfix == atokenInfix.size()) {
      return 0;
    }else {
      return atokenInfix[itokenInfix].tok;
    }
  }

  bool SelectionCompiler::clauseOr() {
    if (!clauseAnd()) {
      return false;
    }
    
    while (tokPeek() == Token::opOr) {
      Token tokenOr = tokenNext();
      if (!clauseAnd()) {
        return false;
      }
      addTokenToPostfix(tokenOr);
    }
    return true;
  }

  bool SelectionCompiler::clauseAnd() {
    if (!clauseNot()) {
      return false;
    }

    while (tokPeek() == Token::opAnd) {
      Token tokenAnd = tokenNext();
      if (!clauseNot()) {
        return false;
      }
      addTokenToPostfix(tokenAnd);
    }
    return true;
  }

  bool SelectionCompiler::clauseNot() {
    if (tokPeek() == Token::opNot) {
      Token tokenNot = tokenNext();
      if (!clauseNot()) {
        return false;
      }
      return addTokenToPostfix(tokenNot);
    }
    return clausePrimitive();
  }

  bool SelectionCompiler::clausePrimitive() {
    int tok = tokPeek();
    switch (tok) {
    case Token::within:
      return clauseWithin();

    case Token::asterisk:
    case Token::identifier:
      return clauseChemObjName();

    case Token::integer :
      return clauseIndex();
    default:
      if ((tok & Token::atomproperty) == Token::atomproperty) {
        return clauseComparator();
      }
      if ((tok & Token::predefinedset) != Token::predefinedset) {
        break;
      }
      // fall into the code and below and just add the token
    case Token::all:
    case Token::none:
    case Token::hull:
      return addTokenToPostfix(tokenNext());
    case Token::leftparen:
      tokenNext();
      if (!clauseOr()) {
        return false;
      }
      if (tokenNext().tok != Token::rightparen) {
        return rightParenthesisExpected();
      }
      return true;
    }
    return unrecognizedExpressionToken();
  }

  bool SelectionCompiler::clauseComparator() {
    Token tokenAtomProperty = tokenNext();
    Token tokenComparator = tokenNext();
    if ((tokenComparator.tok & Token::comparator) == 0) {
      return comparisonOperatorExpected();
    }

    Token tokenValue = tokenNext();
    if (tokenValue.tok != Token::integer && tokenValue.tok != Token::decimal) {
      return numberExpected();
    }
    
    float val;
    if (tokenValue.value.type() == typeid(int)) {
      val = boost::any_cast<int>(tokenValue.value);
    } else if (tokenValue.value.type() == typeid(float)) {
      val = boost::any_cast<float>(tokenValue.value);
    } else {
      return false;
    }

    boost::any floatVal;
    floatVal = val;
    return addTokenToPostfix(Token(tokenComparator.tok,
                                   tokenAtomProperty.tok, floatVal));
  }

  bool SelectionCompiler::clauseWithin() {
    tokenNext();                             // WITHIN
    if (tokenNext().tok != Token::leftparen) {  // (
      return leftParenthesisExpected();
    }
    
    boost::any distance;
    Token tokenDistance = tokenNext();       // distance
    switch(tokenDistance.tok) {
    case Token::integer:
    case Token::decimal:
      distance = tokenDistance.value;
      break;
    default:
      return numberOrKeywordExpected();
    }

    if (tokenNext().tok != Token::opOr) {       // ,
      return commaExpected();
    }
    
    if (! clauseOr()) {                        // *expression*
      return false;
    }
    
    if (tokenNext().tok != Token::rightparen) { // )T
      return rightParenthesisExpected();
    }
    
    return addTokenToPostfix(Token(Token::within, distance));
  }

  bool SelectionCompiler::clauseChemObjName() {
    Token token = tokenNext();
    if (token.tok == Token::identifier && token.value.type() == typeid(std::string)) {

      std::string name = boost::any_cast<std::string>(token.value);
      if (isNameValid(name)) {
        return addTokenToPostfix(Token(Token::name, name));
      } else {
        return compileError("invalid name: " + name);
      }
    } 

    return false;
        
  }

  bool SelectionCompiler::isNameValid(const std::string& name) {
    int nbracket = 0;
    int ndot = 0;
    for (int i =0 ; i < name.size(); ++i) {
      switch(name[i]) {

      case '[' :
        ++nbracket;
        break;
      case ']' :
        --nbracket;
        break;
      case '.' :
        ++ndot;
        break;       
      }
    }

    //only allow 3 dots at most
    return (ndot <=3 && nbracket == 0) ? true : false;
  }

  bool SelectionCompiler::clauseIndex(){
    Token token = tokenNext();
    if (token.tok == Token::integer) {
      int index = boost::any_cast<int>(token.value);
      int tok = tokPeek();
      std::cout << "Token::to is " << Token::to << ", tok = " << tok << std::endl;
      if (tok == Token::to) {
        tokenNext();
        tok = tokPeek();
        if (tok != Token::integer) {
          return numberExpected();
        }
            
        boost::any intVal = tokenNext().value;
        int first = index;
        if (intVal.type() != typeid(int)){
          return false;
        }
        int second = boost::any_cast<int>(intVal);

        return addTokenToPostfix(Token(Token::index, boost::any(std::make_pair(first, second))));
            
      }else {
        return addTokenToPostfix(Token(Token::index, boost::any(index)));
      }
    } else {
      return numberExpected();
    }
  }

}
Revision:	1629
Committed:	Wed Sep 14 21:15:17 2011 UTC (13 years, 7 months ago) by gezelter
File size:	18371 byte(s)
Log Message:	Merging changes from old branch into development branch
#	User	Rev	Content
1	tim	279	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	279	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	279	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	279	*/
41
42			#include "selection/SelectionCompiler.hpp"
43	tim	281	#include "utils/StringUtils.hpp"
44	gezelter	1390	namespace OpenMD {
45	tim	279
46	cli2	1364	bool SelectionCompiler::compile(const std::string& filename,
47			const std::string& script) {
48	tim	279
49			this->filename = filename;
50			this->script = script;
51			lineNumbers.clear();
52			lineIndices.clear();
53			aatokenCompiled.clear();
54
55	tim	281	if (internalCompile()) {
56	gezelter	507	return true;
57	tim	279	}
58
59			int icharEnd;
60	tim	281	if ((icharEnd = script.find('\r', ichCurrentCommand)) == std::string::npos &&
61			(icharEnd = script.find('\n', ichCurrentCommand)) == std::string::npos) {
62	gezelter	507	icharEnd = script.size();
63	tim	279	}
64			errorLine = script.substr(ichCurrentCommand, icharEnd);
65			return false;
66	gezelter	507	}
67	tim	279
68	gezelter	507	bool SelectionCompiler::internalCompile(){
69	tim	279
70			cchScript = script.size();
71			ichToken = 0;
72			lineCurrent = 1;
73
74			error = false;
75
76	tim	281	//std::vector<Token> lltoken;
77			aatokenCompiled.clear();
78	tim	279	std::vector<Token> ltoken;
79
80	tim	281	Token tokenCommand;
81			int tokCommand = Token::nada;
82	tim	279
83			for ( ; true; ichToken += cchToken) {
84	gezelter	507	if (lookingAtLeadingWhitespace())
85			continue;
86			//if (lookingAtComment())
87			// continue;
88			bool endOfLine = lookingAtEndOfLine();
89			if (endOfLine \|\| lookingAtEndOfStatement()) {
90			if (tokCommand != Token::nada) {
91			if (! compileCommand(ltoken)) {
92			return false;
93			}
94			aatokenCompiled.push_back(atokenCommand);
95			lineNumbers.push_back(lineCurrent);
96			lineIndices.push_back(ichCurrentCommand);
97			ltoken.clear();
98			tokCommand = Token::nada;
99			}
100	tim	279
101	gezelter	507	if (ichToken < cchScript) {
102			if (endOfLine)
103			++lineCurrent;
104			continue;
105			}
106			break;
107			}
108	tim	279
109	gezelter	507	if (tokCommand != Token::nada) {
110			if (lookingAtString()) {
111			std::string str = getUnescapedStringLiteral();
112			ltoken.push_back(Token(Token::string, str));
113			continue;
114			}
115			//if ((tokCommand & Token::specialstring) != 0 &&
116			// lookingAtSpecialString()) {
117			// std::string str = script.substr(ichToken, ichToken + cchToken);
118			// ltoken.push_back(Token(Token::string, str));
119			// continue;
120			//}
121			if (lookingAtDecimal((tokCommand & Token::negnums) != 0)) {
122			float value = lexi_cast<float>(script.substr(ichToken, cchToken));
123			ltoken.push_back(Token(Token::decimal, boost::any(value)));
124			continue;
125			}
126			if (lookingAtInteger((tokCommand & Token::negnums) != 0)) {
127	tim	295
128	gezelter	507	int val = lexi_cast<int>(script.substr(ichToken, cchToken));
129			ltoken.push_back(Token(Token::integer, boost::any(val)));
130			continue;
131			}
132			}
133	tim	279
134	gezelter	507	if (lookingAtLookupToken()) {
135			std::string ident = script.substr(ichToken, cchToken);
136			Token token;
137			Token* pToken = TokenMap::getInstance()->getToken(ident);
138			if (pToken != NULL) {
139			token = *pToken;
140			} else {
141			token = Token(Token::identifier, ident);
142			}
143	tim	279
144	gezelter	507	int tok = token.tok;
145	tim	279
146	gezelter	507	switch (tokCommand) {
147			case Token::nada:
148			ichCurrentCommand = ichToken;
149			//tokenCommand = token;
150			tokCommand = tok;
151			if ((tokCommand & Token::command) == 0)
152			return commandExpected();
153			break;
154	tim	279
155	gezelter	507	case Token::define:
156			if (ltoken.size() == 1) {
157			// we are looking at the variable name
158			if (tok != Token::identifier &&
159			(tok & Token::predefinedset) != Token::predefinedset)
160			return invalidExpressionToken(ident);
161			} else {
162			// we are looking at the expression
163			if (tok != Token::identifier &&
164			(tok & (Token::expression \| Token::predefinedset)) == 0)
165			return invalidExpressionToken(ident);
166			}
167	tim	279
168	gezelter	507	break;
169	tim	279
170	gezelter	507	case Token::select:
171			if (tok != Token::identifier && (tok & Token::expression) == 0)
172			return invalidExpressionToken(ident);
173			break;
174			}
175			ltoken.push_back(token);
176			continue;
177			}
178	tim	279
179	gezelter	507	if (ltoken.size() == 0) {
180			return commandExpected();
181			}
182	tim	279
183	gezelter	507	return unrecognizedToken();
184	tim	279	}
185
186			return true;
187			}
188
189
190			bool SelectionCompiler::lookingAtLeadingWhitespace() {
191
192			int ichT = ichToken;
193			while (ichT < cchScript && std::isspace(script[ichT])) {
194			++ichT;
195			}
196			cchToken = ichT - ichToken;
197			return cchToken > 0;
198			}
199
200			bool SelectionCompiler::lookingAtEndOfLine() {
201			if (ichToken == cchScript)
202			return true;
203			int ichT = ichToken;
204			char ch = script[ichT];
205			if (ch == '\r') {
206			++ichT;
207			if (ichT < cchScript && script[ichT] == '\n')
208	gezelter	507	++ichT;
209	tim	279	} else if (ch == '\n') {
210			++ichT;
211			} else {
212			return false;
213			}
214			cchToken = ichT - ichToken;
215			return true;
216			}
217
218			bool SelectionCompiler::lookingAtEndOfStatement() {
219			if (ichToken == cchScript \|\| script[ichToken] != ';')
220			return false;
221			cchToken = 1;
222			return true;
223			}
224
225			bool SelectionCompiler::lookingAtString() {
226			if (ichToken == cchScript)
227			return false;
228			if (script[ichToken] != '"')
229			return false;
230			// remove support for single quote
231			// in order to use it in atom expressions
232			// char chFirst = script.charAt(ichToken);
233			// if (chFirst != '"' && chFirst != '\'')
234			// return false;
235			int ichT = ichToken + 1;
236			// while (ichT < cchScript && script.charAt(ichT++) != chFirst)
237			char ch;
238	tim	281	bool previousCharBackslash = false;
239	tim	279	while (ichT < cchScript) {
240	tim	281	ch = script[ichT++];
241	tim	279	if (ch == '"' && !previousCharBackslash)
242			break;
243			previousCharBackslash = ch == '\\' ? !previousCharBackslash : false;
244			}
245			cchToken = ichT - ichToken;
246	tim	295
247	tim	279	return true;
248			}
249
250
251	gezelter	507	std::string SelectionCompiler::getUnescapedStringLiteral() {
252	tim	281	/** @todo */
253			std::string sb(cchToken - 2, ' ');
254
255	tim	279	int ichMax = ichToken + cchToken - 1;
256			int ich = ichToken + 1;
257
258			while (ich < ichMax) {
259	gezelter	507	char ch = script[ich++];
260			if (ch == '\\' && ich < ichMax) {
261			ch = script[ich++];
262			switch (ch) {
263			case 'b':
264			ch = '\b';
265			break;
266			case 'n':
267			ch = '\n';
268			break;
269			case 't':
270			ch = '\t';
271			break;
272			case 'r':
273			ch = '\r';
274			// fall into
275			case '"':
276			case '\\':
277			case '\'':
278			break;
279			case 'x':
280			case 'u':
281			int digitCount = ch == 'x' ? 2 : 4;
282			if (ich < ichMax) {
283			int unicode = 0;
284			for (int k = digitCount; --k >= 0 && ich < ichMax; ) {
285			char chT = script[ich];
286			int hexit = getHexitValue(chT);
287			if (hexit < 0)
288			break;
289			unicode <<= 4;
290			unicode += hexit;
291			++ich;
292			}
293			ch = (char)unicode;
294			}
295			}
296			}
297			sb.append(1, ch);
298	tim	279	}
299
300	tim	281	return sb;
301	gezelter	507	}
302	tim	279
303	gezelter	507	int SelectionCompiler::getHexitValue(char ch) {
304	tim	279	if (ch >= '0' && ch <= '9')
305	gezelter	507	return ch - '0';
306	tim	279	else if (ch >= 'a' && ch <= 'f')
307	gezelter	507	return 10 + ch - 'a';
308	tim	279	else if (ch >= 'A' && ch <= 'F')
309	gezelter	507	return 10 + ch - 'A';
310	tim	279	else
311	gezelter	507	return -1;
312			}
313	tim	279
314	gezelter	507	bool SelectionCompiler::lookingAtSpecialString() {
315	tim	279	int ichT = ichToken;
316			char ch = script[ichT];
317			while (ichT < cchScript && ch != ';' && ch != '\r' && ch != '\n') {
318	gezelter	507	++ichT;
319	tim	279	}
320			cchToken = ichT - ichToken;
321			return cchToken > 0;
322	gezelter	507	}
323	tim	279
324	gezelter	507	bool SelectionCompiler::lookingAtDecimal(bool allowNegative) {
325	tim	279	if (ichToken == cchScript) {
326	gezelter	507	return false;
327	tim	279	}
328
329			int ichT = ichToken;
330			if (script[ichT] == '-') {
331	gezelter	507	++ichT;
332	tim	279	}
333	tim	281	bool digitSeen = false;
334	tim	279	char ch = 'X';
335			while (ichT < cchScript && std::isdigit(ch = script[ichT])) {
336	gezelter	507	++ichT;
337			digitSeen = true;
338	tim	279	}
339
340			if (ichT == cchScript \|\| ch != '.') {
341	gezelter	507	return false;
342	tim	279	}
343
344	tim	303	// to support DMPC.1, let's check the character before the dot
345			if (ch == '.' && (ichT > 0) && std::isalpha(script[ichT - 1])) {
346	gezelter	507	return false;
347	tim	279	}
348
349			++ichT;
350			while (ichT < cchScript && std::isdigit(script[ichT])) {
351	gezelter	507	++ichT;
352			digitSeen = true;
353	tim	279	}
354			cchToken = ichT - ichToken;
355			return digitSeen;
356	gezelter	507	}
357	tim	279
358	gezelter	507	bool SelectionCompiler::lookingAtInteger(bool allowNegative) {
359	tim	279	if (ichToken == cchScript) {
360	gezelter	507	return false;
361	tim	279	}
362			int ichT = ichToken;
363			if (allowNegative && script[ichToken] == '-') {
364	gezelter	507	++ichT;
365	tim	279	}
366			int ichBeginDigits = ichT;
367			while (ichT < cchScript && std::isdigit(script[ichT])) {
368	gezelter	507	++ichT;
369	tim	279	}
370			if (ichBeginDigits == ichT) {
371	gezelter	507	return false;
372	tim	279	}
373			cchToken = ichT - ichToken;
374			return true;
375	gezelter	507	}
376	tim	279
377	gezelter	507	bool SelectionCompiler::lookingAtLookupToken() {
378	tim	279	if (ichToken == cchScript) {
379	gezelter	507	return false;
380	tim	279	}
381
382			int ichT = ichToken;
383			char ch;
384			switch (ch = script[ichT++]) {
385	gezelter	507	case '(':
386			case ')':
387			case ',':
388			case '[':
389			case ']':
390			break;
391			case '&':
392			case '\|':
393			if (ichT < cchScript && script[ichT] == ch) {
394			++ichT;
395			}
396			break;
397			case '<':
398			case '=':
399			case '>':
400			if (ichT < cchScript && ((ch = script[ichT]) == '<' \|\| ch == '=' \|\| ch == '>')) {
401			++ichT;
402			}
403			break;
404			case '/':
405			case '!':
406			if (ichT < cchScript && script[ichT] == '=') {
407			++ichT;
408			}
409			break;
410			default:
411			if ((ch < 'a' \|\| ch > 'z') && (ch < 'A' && ch > 'Z') && ch != '_') {
412			return false;
413			}
414			case '*':
415			case '?': // include question marks in identifier for atom expressions
416			while (ichT < cchScript && !std::isspace(ch = script[ichT]) &&
417			(std::isalpha(ch) \|\|std::isdigit(ch) \|\| ch == '_' \|\| ch == '.' \|\| ch == '*' \|\| ch == '?' \|\| ch == '+' \|\| ch == '-' \|\| ch == '[' \|\| ch == ']') ){
418	tim	288
419	gezelter	507	++ichT;
420			}
421			break;
422	tim	279	}
423	tim	295
424	tim	279	cchToken = ichT - ichToken;
425	tim	295
426	tim	279	return true;
427	gezelter	507	}
428	tim	279
429	gezelter	507	bool SelectionCompiler::compileCommand(const std::vector<Token>& ltoken) {
430	tim	281	const Token& tokenCommand = ltoken[0];
431	tim	279	int tokCommand = tokenCommand.tok;
432	tim	281
433			atokenCommand = ltoken;
434			if ((tokCommand & Token::expressionCommand) != 0 && !compileExpression()) {
435	gezelter	507	return false;
436	tim	279	}
437	tim	281
438	tim	279	return true;
439	gezelter	507	}
440	tim	279
441	gezelter	507	bool SelectionCompiler::compileExpression() {
442	tim	279	/** todo */
443			int i = 1;
444			int tokCommand = atokenCommand[0].tok;
445	tim	281	if (tokCommand == Token::define) {
446	gezelter	507	i = 2;
447	tim	281	} else if ((tokCommand & Token::embeddedExpression) != 0) {
448	gezelter	507	// look for the open parenthesis
449			while (i < atokenCommand.size() &&
450			atokenCommand[i].tok != Token::leftparen)
451	tim	279	++i;
452			}
453	tim	281
454			if (i >= atokenCommand.size()) {
455	gezelter	507	return true;
456	tim	281	}
457	tim	279	return compileExpression(i);
458			}
459
460
461	gezelter	507	bool SelectionCompiler::addTokenToPostfix(const Token& token) {
462	tim	279	ltokenPostfix.push_back(token);
463			return true;
464	gezelter	507	}
465	tim	279
466	gezelter	507	bool SelectionCompiler::compileExpression(int itoken) {
467	tim	281	ltokenPostfix.clear();
468			for (int i = 0; i < itoken; ++i) {
469	gezelter	507	addTokenToPostfix(atokenCommand[i]);
470	tim	281	}
471
472	tim	279	atokenInfix = atokenCommand;
473			itokenInfix = itoken;
474
475	tim	281	addTokenToPostfix(Token::tokenExpressionBegin);
476	tim	279	if (!clauseOr()) {
477	gezelter	507	return false;
478	tim	279	}
479
480	tim	281	addTokenToPostfix(Token::tokenExpressionEnd);
481			if (itokenInfix != atokenInfix.size()) {
482	gezelter	507	return endOfExpressionExpected();
483	tim	279	}
484
485			atokenCommand = ltokenPostfix;
486			return true;
487	gezelter	507	}
488	tim	279
489	gezelter	507	Token SelectionCompiler::tokenNext() {
490	tim	281	if (itokenInfix == atokenInfix.size()) {
491	gezelter	507	return Token();
492	tim	281	}
493			return atokenInfix[itokenInfix++];
494	gezelter	507	}
495	tim	279
496	gezelter	507	boost::any SelectionCompiler::valuePeek() {
497	tim	281	if (itokenInfix == atokenInfix.size()) {
498	gezelter	507	return boost::any();
499	tim	279	} else {
500	gezelter	507	return atokenInfix[itokenInfix].value;
501	tim	279	}
502	gezelter	507	}
503	tim	279
504	gezelter	507	int SelectionCompiler::tokPeek() {
505	tim	281	if (itokenInfix == atokenInfix.size()) {
506	gezelter	507	return 0;
507	tim	279	}else {
508	gezelter	507	return atokenInfix[itokenInfix].tok;
509	tim	279	}
510	gezelter	507	}
511	tim	279
512	gezelter	507	bool SelectionCompiler::clauseOr() {
513	tim	279	if (!clauseAnd()) {
514	gezelter	507	return false;
515	tim	279	}
516
517	tim	281	while (tokPeek() == Token::opOr) {
518	gezelter	507	Token tokenOr = tokenNext();
519			if (!clauseAnd()) {
520			return false;
521			}
522			addTokenToPostfix(tokenOr);
523	tim	279	}
524			return true;
525	gezelter	507	}
526	tim	279
527	gezelter	507	bool SelectionCompiler::clauseAnd() {
528	tim	279	if (!clauseNot()) {
529	gezelter	507	return false;
530	tim	279	}
531
532	tim	281	while (tokPeek() == Token::opAnd) {
533	gezelter	507	Token tokenAnd = tokenNext();
534			if (!clauseNot()) {
535			return false;
536			}
537			addTokenToPostfix(tokenAnd);
538	tim	279	}
539			return true;
540	gezelter	507	}
541	tim	279
542	gezelter	507	bool SelectionCompiler::clauseNot() {
543	tim	281	if (tokPeek() == Token::opNot) {
544	gezelter	507	Token tokenNot = tokenNext();
545			if (!clauseNot()) {
546			return false;
547			}
548			return addTokenToPostfix(tokenNot);
549	tim	279	}
550			return clausePrimitive();
551	gezelter	507	}
552	tim	279
553	gezelter	507	bool SelectionCompiler::clausePrimitive() {
554	tim	279	int tok = tokPeek();
555			switch (tok) {
556	gezelter	507	case Token::within:
557			return clauseWithin();
558	tim	283
559	gezelter	507	case Token::asterisk:
560			case Token::identifier:
561			return clauseChemObjName();
562	tim	295
563	gezelter	507	case Token::integer :
564			return clauseIndex();
565			default:
566			if ((tok & Token::atomproperty) == Token::atomproperty) {
567			return clauseComparator();
568			}
569			if ((tok & Token::predefinedset) != Token::predefinedset) {
570			break;
571			}
572			// fall into the code and below and just add the token
573			case Token::all:
574			case Token::none:
575	gezelter	1629	case Token::hull:
576	gezelter	507	return addTokenToPostfix(tokenNext());
577			case Token::leftparen:
578			tokenNext();
579			if (!clauseOr()) {
580			return false;
581			}
582			if (tokenNext().tok != Token::rightparen) {
583			return rightParenthesisExpected();
584			}
585			return true;
586	tim	279	}
587			return unrecognizedExpressionToken();
588	gezelter	507	}
589	tim	279
590	gezelter	507	bool SelectionCompiler::clauseComparator() {
591	tim	279	Token tokenAtomProperty = tokenNext();
592			Token tokenComparator = tokenNext();
593	tim	281	if ((tokenComparator.tok & Token::comparator) == 0) {
594	gezelter	507	return comparisonOperatorExpected();
595	tim	279	}
596
597			Token tokenValue = tokenNext();
598	tim	288	if (tokenValue.tok != Token::integer && tokenValue.tok != Token::decimal) {
599	gezelter	507	return numberExpected();
600	tim	279	}
601	tim	288
602			float val;
603			if (tokenValue.value.type() == typeid(int)) {
604	gezelter	507	val = boost::any_cast<int>(tokenValue.value);
605	tim	288	} else if (tokenValue.value.type() == typeid(float)) {
606	gezelter	507	val = boost::any_cast<float>(tokenValue.value);
607	tim	288	} else {
608	gezelter	507	return false;
609	tim	288	}
610
611	tim	295	boost::any floatVal;
612			floatVal = val;
613	tim	281	return addTokenToPostfix(Token(tokenComparator.tok,
614	gezelter	507	tokenAtomProperty.tok, floatVal));
615			}
616	tim	279
617	gezelter	507	bool SelectionCompiler::clauseWithin() {
618	tim	279	tokenNext(); // WITHIN
619	tim	281	if (tokenNext().tok != Token::leftparen) { // (
620	gezelter	507	return leftParenthesisExpected();
621	tim	279	}
622
623	tim	281	boost::any distance;
624	tim	279	Token tokenDistance = tokenNext(); // distance
625			switch(tokenDistance.tok) {
626	gezelter	507	case Token::integer:
627			case Token::decimal:
628			distance = tokenDistance.value;
629			break;
630			default:
631			return numberOrKeywordExpected();
632	tim	279	}
633
634	tim	281	if (tokenNext().tok != Token::opOr) { // ,
635	gezelter	507	return commaExpected();
636	tim	279	}
637
638			if (! clauseOr()) { // expression
639	gezelter	507	return false;
640	tim	279	}
641
642	tim	281	if (tokenNext().tok != Token::rightparen) { // )T
643	gezelter	507	return rightParenthesisExpected();
644	tim	279	}
645
646	tim	281	return addTokenToPostfix(Token(Token::within, distance));
647	gezelter	507	}
648	tim	279
649	gezelter	507	bool SelectionCompiler::clauseChemObjName() {
650	tim	452	Token token = tokenNext();
651			if (token.tok == Token::identifier && token.value.type() == typeid(std::string)) {
652	tim	279
653	gezelter	507	std::string name = boost::any_cast<std::string>(token.value);
654			if (isNameValid(name)) {
655			return addTokenToPostfix(Token(Token::name, name));
656			} else {
657			return compileError("invalid name: " + name);
658			}
659	tim	452	}
660	tim	288
661	tim	452	return false;
662
663	gezelter	507	}
664	tim	279
665	gezelter	507	bool SelectionCompiler::isNameValid(const std::string& name) {
666			int nbracket = 0;
667	tim	452	int ndot = 0;
668			for (int i =0 ; i < name.size(); ++i) {
669	gezelter	507	switch(name[i]) {
670	tim	283
671	gezelter	507	case '[' :
672			++nbracket;
673			break;
674			case ']' :
675			--nbracket;
676			break;
677			case '.' :
678			++ndot;
679			break;
680			}
681	tim	283	}
682
683	tim	452	//only allow 3 dots at most
684			return (ndot <=3 && nbracket == 0) ? true : false;
685	gezelter	507	}
686	tim	279
687	gezelter	507	bool SelectionCompiler::clauseIndex(){
688	tim	295	Token token = tokenNext();
689			if (token.tok == Token::integer) {
690	gezelter	507	int index = boost::any_cast<int>(token.value);
691			int tok = tokPeek();
692			std::cout << "Token::to is " << Token::to << ", tok = " << tok << std::endl;
693			if (tok == Token::to) {
694			tokenNext();
695			tok = tokPeek();
696			if (tok != Token::integer) {
697			return numberExpected();
698			}
699	tim	295
700	gezelter	507	boost::any intVal = tokenNext().value;
701			int first = index;
702			if (intVal.type() != typeid(int)){
703			return false;
704			}
705			int second = boost::any_cast<int>(intVal);
706	tim	283
707	gezelter	507	return addTokenToPostfix(Token(Token::index, boost::any(std::make_pair(first, second))));
708	tim	295
709	gezelter	507	}else {
710			return addTokenToPostfix(Token(Token::index, boost::any(index)));
711			}
712	tim	295	} else {
713	gezelter	507	return numberExpected();
714	tim	295	}
715	gezelter	507	}
716	tim	295
717			}