SelectionCompiler.hpp

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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#ifndef SELECTION_SELECTIONCOMPILER_HPP
#define SELECTION_SELECTIONCOMPILER_HPP
 
#include <any>
#include <iostream>
#include <string>
#include <vector>
 
#include "brains/SimInfo.hpp"
#include "selection/SelectionToken.hpp"
#include "selection/TokenMap.hpp"
 
namespace OpenMD {
 
  /**
   * @class SelectionCompiler SelectionCompiler.hpp
   "selection/SelectionCompiler.hpp"
   * @brief compile a selection script to tokens
   * @todo document
   * <pre>
 
   expression       :: = clauseOr
 
   clauseOr         ::= clauseAnd {OR clauseAnd}*
 
   clauseAnd        ::= clauseNot {AND clauseNot}*
 
   clauseNot        ::= NOT clauseNot | clausePrimitive
 
   clausePrimitive  ::= clauseComparator |
   clauseWithin |
   clauseAlphaHull |
   clauseName |
   none | all |
   ( clauseOr )
 
   clauseComparator ::= atomproperty comparatorop integer
 
   clauseWithin     ::= WITHIN ( clauseDistance , expression )
 
   clauseDistance   ::= integer | decimal
 
   clauseName::= *|string{.string{.string}}
 
 
   * </pre>
   */
  class SelectionCompiler {
  public:
    bool compile(const std::string& filename, const std::string& script);
 
    std::vector<int> getLineNumbers() { return lineNumbers; }
 
    std::vector<int> getLineIndices() { return lineIndices; }
 
    std::vector<std::vector<Token>> getAatokenCompiled() {
      return aatokenCompiled;
    }
 
    std::string getErrorMessage() {
      std::string strError = errorMessage;
      strError += " : " + errorLine + "\n";
 
      if (!filename.empty()) { strError += filename; }
 
      return strError;
    }
 
  private:
    bool internalCompile();
 
    bool lookingAtLeadingWhitespace();
    // bool lookingAtComment();
    bool lookingAtEndOfLine();
    bool lookingAtEndOfStatement();
    bool lookingAtString();
    bool lookingAtDecimal(bool allowNegative);
    bool lookingAtInteger(bool allowNegative);
    bool lookingAtLookupToken();
    bool lookingAtSpecialString();
 
    std::string getUnescapedStringLiteral();
    int getHexitValue(char ch);
 
    bool compileCommand(const std::vector<Token>& ltoken);
    bool compileExpression();
    bool compileExpression(int itoken);
 
    bool clauseOr();
    bool clauseAnd();
    bool clauseNot();
    bool clausePrimitive();
    bool clauseWithin();
    bool clauseAlphaHull();
    bool clauseComparator();
    bool clauseChemObjName();
    bool clauseIndex();
    Token tokenNext();
    std::any valuePeek();
    int tokPeek();
 
    bool addTokenToPostfix(const Token& token);
    bool isNameValid(const std::string& name);
 
    bool compileError(const std::string& errorMsg) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "SelectionCompiler Error: %s\n", errorMsg.c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
 
      error              = true;
      this->errorMessage = errorMsg;
      return false;
    }
 
    bool commandExpected() { return compileError("command expected"); }
 
    bool invalidExpressionToken(const std::string& ident) {
      return compileError("invalid expression token:" + ident);
    }
 
    bool unrecognizedToken() { return compileError("unrecognized token"); }
 
    bool badArgumentCount() { return compileError("bad argument count"); }
 
    bool endOfExpressionExpected() {
      return compileError("end of expression expected");
    }
 
    bool leftParenthesisExpected() {
      return compileError("left parenthesis expected");
    }
 
    bool rightParenthesisExpected() {
      return compileError("right parenthesis expected");
    }
 
    bool commaExpected() { return compileError("comma expected"); }
 
    bool unrecognizedExpressionToken() {
      std::any tmp = valuePeek();
      std::string tokenStr;
 
      try {
        tokenStr = std::any_cast<std::string>(tmp);
      } catch (const std::bad_any_cast&) {
        return compileError("any_cast error");
      }
 
      return compileError("unrecognized expression token:" + tokenStr);
    }
 
    bool comparisonOperatorExpected() {
      return compileError("comparison operator expected");
    }
 
    bool numberExpected() { return compileError("number expected"); }
 
    bool numberOrKeywordExpected() {
      return compileError("number or keyword expected");
    }
 
    std::string filename;
    std::string script;
 
    std::vector<int> lineNumbers;
    std::vector<int> lineIndices;
    std::vector<std::vector<Token>> aatokenCompiled;
 
    bool error;
    std::string errorMessage;
    std::string errorLine;
 
    int cchScript;
    short lineCurrent;
 
    int ichToken;
    int cchToken;
    std::vector<Token> atokenCommand;
 
    int ichCurrentCommand;
 
    std::vector<Token> ltokenPostfix;
    std::vector<Token> atokenInfix;
    std::size_t itokenInfix;
 
    // std::vector<Token> compiledTokens_;
  };
}  // namespace OpenMD
 
#endif