OpenMD 3.2
Molecular Dynamics in the Open
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StringUtils.hpp
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31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the following paper when you publish your work:
33 *
34 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
35 *
36 * Good starting points for code and simulation methodology are:
37 *
38 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
39 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
40 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
41 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
42 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
43 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
44 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
45 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
46 */
47
48/**
49 * @file StringUtils.hpp
50 * @author Dan Gezelter
51 * @date 10/18/2004
52 * @version 1.0
53 */
54
55#ifndef UTILS_STRINGUTILS_HPP
56#define UTILS_STRINGUTILS_HPP
57
58#include <cstring>
59#include <fstream>
60#include <iostream>
61#include <sstream>
62#include <string>
63
64namespace OpenMD {
65
66 /**
67 * Strip comments from a string
68 * @param S
69 */
70 std::string stripComments(const std::string& S);
71
72 /**
73 * Converts a string to UPPER CASE
74 * @param S
75 */
76 std::string UpperCase(const std::string& S);
77
78 /**
79 * Finds the location of the string "begin <startText>" in an input stream.
80 * @param theStream
81 * @param startText
82 *
83 * @return the line number of the block within the theStream
84 */
85 int findBegin(std::istream& theStream, const char* startText);
86
87 /**
88 * discovers whether or not the line contains the "end" token
89 *
90 * @param line The line to test
91 *
92 * @return int (==1 if the line has "end", ==0 if not).
93 */
94 int isEndLine(char* line);
95
96 bool CaseInsensitiveEquals(char ch1, char ch2);
97
98 size_t CaseInsensitiveFind(const std::string& str1, const std::string& str2);
99
100 /**
101 * Convert a variable to a string
102 * @tparam T data type
103 * @param v data to be converted
104 * @return a string
105 */
106 template<typename T>
107 std::string toString(const T& v) {
108 std::ostringstream oss;
109 if (!(oss << v)) { std::cerr << "toString Error" << std::endl; }
110 return oss.str();
111 }
112
113 template<typename T>
114 T lexi_cast(const std::string& str) {
115 T result;
116 std::istringstream iss(str);
117 if (!(iss >> result)) { std::cerr << "lexi_cast Error" << std::endl; }
118 return result;
119 }
120
121 template<typename T>
122 bool isType(const std::string& str) {
123 T result;
124 std::istringstream iss(str);
125 bool ret = true;
126 if (!(iss >> result)) { ret = false; }
127 return ret;
128 }
129
130 bool isInteger(const std::string& str);
131
132 std::string OpenMD_itoa(int value, unsigned int base = 10);
133
134 /**@todo need implementation */
135 std::string getPrefix(const std::string& str);
136
137 template<class ContainerType>
138 std::string containerToString(const ContainerType& cont) {
139 std::ostringstream oss;
140 oss << "(";
141 typename ContainerType::const_iterator i = cont.begin();
142 if (i != cont.end()) {
143 oss << *i;
144 ++i;
145 }
146 for (; i != cont.end(); ++i) {
147 oss << ", ";
148 oss << *i;
149 }
150 oss << ")";
151 return oss.str();
152 }
153} // namespace OpenMD
154
155#endif
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
std::string UpperCase(const std::string &S)
Converts a string to UPPER CASE.
int findBegin(std::istream &theStream, const char *startText)
Finds the location of the string "begin <startText>" in an input stream.
std::string getPrefix(const std::string &str)
std::string toString(const T &v)
Convert a variable to a string.
int isEndLine(char *line)
discovers whether or not the line contains the "end" token
std::string stripComments(const std::string &S)
Strip comments from a string.