OpenMD 3.0
Molecular Dynamics in the Open
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SimplePreprocessor.hpp
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef MDPARSER_SIMPLEPREPROCESSOR_HPP
46#define MDPARSER_SIMPLEPREPROCESSOR_HPP
47#include <iostream>
48#include <set>
49#include <fstream>
50#include <sstream>
52#include "utils/Trim.hpp"
53#include "utils/OpenMDException.hpp"
54#include "utils/simError.h"
55
56
57/**
58 * @class SimplePreprocessor
59 * @brief A simple preprocessor.
60 * @note only supports \#include \#ifdef, \#ifndef, \#endif, \#define and \#undef, c-like multiple line
61 * comment is not supported, macro substitute is not supported.
62 */
63namespace OpenMD {
65 public:
66 bool preprocess(std::istream& myStream, const std::string& filename, int startingLine, ostream& os) {
67 std::set<std::string> defineSet;
68 std::stack<bool> ifStates;
69
70 ifStates.push(true);
71 return doPreprocess(myStream, filename, startingLine, os, defineSet, ifStates);
72 }
73
74 private:
75 bool doPreprocess(std::istream& myStream, const std::string& filename, int startingLine, ostream& os, std::set<std::string>& defineSet, std::stack<bool>& ifStates) {
76 //std::ifstream input(filename.c_str());
77 //if (!input.is_open()) {
78 // std::stringstream ss;
79 // ss << "Can not open " << filename << " for preprocessing\n";
80 //
81 // snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
82 // "Can not open (%s) for processing. \n"
83 // "\tPlease check md file name syntax.\n", filename.c_str());
84 //
85 // painCave.isFatal = 1;
86 // simError();
87 //
88 // throw OpenMDException(ss.str());
89 //}
90 int lineNo = startingLine;
91 os << "#line " << lineNo << " \"" << filename << "\"\n";
92 const int bufferSize = 8192;
93 char buffer[bufferSize];
94 while(myStream.getline(buffer, bufferSize)) {
95 ++lineNo;
96 std::string line = Utils::trimLeftCopy(buffer);
97 if (!line.empty() && line[0] == '#') {
98 StringTokenizer tokenizer(line.substr(1, line.length()));
99 std::vector<std::string> tokens = tokenizer.getAllTokens();
100 if (tokens.empty()) {
101 return false;
102 }
103 if (tokens[0] == "endif") {
104 ifStates.pop();
105 if (ifStates.empty()) {
106 std::cout << "Error in preprocessing: endif \n";
107 return false;
108 }
109 os << std::endl;
110 } else if (tokens.size() == 2) {
111 if (tokens[0] == "include") {
112 SimplePreprocessor subPreprocessor;
113 std::string includeFilename = tokens[1];
114 includeFilename = includeFilename.substr(1, includeFilename.length() -2);
115 std::ifstream includeStream(includeFilename.c_str());
116 if (!includeStream.is_open()) {
117 std::stringstream ss;
118 ss << "Can not open " << includeFilename << " for preprocessing\n";
119 throw OpenMDException(ss.str());
120 }
121
122 bool ret = subPreprocessor.doPreprocess(includeStream, includeFilename, 1, os, defineSet, ifStates);
123 if (!ret) {
124 std::cout << "Error in preprocessing\n";
125 return false;
126 }
127 os << "#line " << lineNo << " \"" << filename << "\"\n";
128 } else if (tokens[0] == "define") {
129 defineSet.insert(tokens[1]);
130 os << std::endl;
131 } else if (tokens[0] == "undef") {
132 defineSet.erase(tokens[1]);
133 os << std::endl;
134 } else if (tokens[0] == "ifdef") {
135 if (defineSet.find(tokens[1]) != defineSet.end() ) {
136 ifStates.push(true);
137 } else {
138 ifStates.push(false);
139 }
140 os << std::endl;
141 } else if (tokens[0] == "ifndef") {
142 if (defineSet.find(tokens[1]) == defineSet.end() ) {
143 ifStates.push(true);
144 } else {
145 ifStates.push(false);
146 }
147 os << std::endl;
148 } else {
149 std::cout << tokens[0] << " is not supported (yet)." << std::endl;
150 return false;
151 }
152 }else {
153 return false;
154 }
155
156 }else if (ifStates.top()){
157 os << buffer << std::endl;
158 }
159
160 }
161
162 return true;
163 }
164 private:
165
166};
167
168}
169#endif
The string tokenizer class allows an application to break a string into tokens The set of delimiters ...
std::vector< std::string > getAllTokens()
Returns all of the tokens.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.