| 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). | 
| 38 | > | * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). | 
| 39 | > | * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 40 | > | * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | 
| 41 |  | */ | 
| 42 |  |  | 
| 43 |  | #include "selection/SelectionCompiler.hpp" | 
| 52 |  | lineNumbers.clear(); | 
| 53 |  | lineIndices.clear(); | 
| 54 |  | aatokenCompiled.clear(); | 
| 55 | < |  | 
| 55 | > |  | 
| 56 |  | if (internalCompile()) { | 
| 57 |  | return true; | 
| 58 |  | } | 
| 59 | < |  | 
| 59 | > |  | 
| 60 |  | int icharEnd; | 
| 61 |  | if ((icharEnd = script.find('\r', ichCurrentCommand)) == std::string::npos && | 
| 62 |  | (icharEnd = script.find('\n', ichCurrentCommand)) == std::string::npos) { | 
| 119 |  | //    ltoken.push_back(Token(Token::string, str)); | 
| 120 |  | //    continue; | 
| 121 |  | //} | 
| 122 | < | if (lookingAtDecimal((tokCommand & Token::negnums) != 0)) { | 
| 122 | > | //if (lookingAtDecimal((tokCommand & Token::negnums) != 0)) { | 
| 123 | > | if (lookingAtDecimal((tokCommand) != 0)) { | 
| 124 |  | float value = lexi_cast<float>(script.substr(ichToken, cchToken)); | 
| 125 |  | ltoken.push_back(Token(Token::decimal, boost::any(value))); | 
| 126 |  | continue; | 
| 127 |  | } | 
| 128 | < | if (lookingAtInteger((tokCommand & Token::negnums) != 0)) { | 
| 128 | > | //if (lookingAtInteger((tokCommand & Token::negnums) != 0)) { | 
| 129 | > | if (lookingAtInteger((tokCommand) != 0)) { | 
| 130 |  |  | 
| 131 |  | int val = lexi_cast<int>(script.substr(ichToken, cchToken)); | 
| 132 |  | ltoken.push_back(Token(Token::integer,   boost::any(val))); | 
| 179 |  | continue; | 
| 180 |  | } | 
| 181 |  |  | 
| 182 | < | if (ltoken.size() == 0) { | 
| 182 | > | if (ltoken.empty()) { | 
| 183 |  | return commandExpected(); | 
| 184 |  | } | 
| 185 |  |  | 
| 374 |  | return false; | 
| 375 |  | } | 
| 376 |  | cchToken = ichT - ichToken; | 
| 377 | < | return true; | 
| 377 | > | return isInteger(script.substr(ichToken, cchToken).c_str()); | 
| 378 |  | } | 
| 379 |  |  | 
| 380 |  | bool SelectionCompiler::lookingAtLookupToken() { | 
| 443 |  |  | 
| 444 |  | bool SelectionCompiler::compileExpression() { | 
| 445 |  | /** todo */ | 
| 446 | < | int i = 1; | 
| 446 | > | unsigned int i = 1; | 
| 447 |  | int tokCommand = atokenCommand[0].tok; | 
| 448 |  | if (tokCommand == Token::define) { | 
| 449 |  | i = 2; | 
| 668 |  | bool SelectionCompiler::isNameValid(const std::string& name) { | 
| 669 |  | int nbracket = 0; | 
| 670 |  | int ndot = 0; | 
| 671 | < | for (int i =0 ; i < name.size(); ++i) { | 
| 671 | > | for (unsigned int i = 0 ; i < name.size(); ++i) { | 
| 672 |  | switch(name[i]) { | 
| 673 |  |  | 
| 674 |  | case '[' : | 
| 692 |  | if (token.tok == Token::integer) { | 
| 693 |  | int index = boost::any_cast<int>(token.value); | 
| 694 |  | int tok = tokPeek(); | 
| 692 | – | std::cout << "Token::to is " << Token::to << ", tok = " << tok << std::endl; | 
| 695 |  | if (tok == Token::to) { | 
| 696 |  | tokenNext(); | 
| 697 |  | tok = tokPeek(); |