| 6 |
|
* redistribute this software in source and binary code form, provided |
| 7 |
|
* that the following conditions are met: |
| 8 |
|
* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
| 18 |
< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
| 12 |
< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 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 |
+ |
* |
| 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
+ |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <algorithm> |
| 44 |
+ |
#include <stdlib.h> |
| 45 |
|
#include "utils/StringUtils.hpp" |
| 46 |
|
|
| 47 |
< |
namespace oopse { |
| 47 |
> |
namespace OpenMD { |
| 48 |
|
std::string UpperCase(const std::string& S) { |
| 49 |
|
std::string uc = S; |
| 50 |
|
unsigned int n = uc.size(); |
| 181 |
|
return 0; |
| 182 |
|
} |
| 183 |
|
|
| 184 |
< |
std::string OOPSE_itoa(int value, unsigned int base) { |
| 184 |
> |
std::string OpenMD_itoa(int value, unsigned int base) { |
| 185 |
|
const char digitMap[] = "0123456789abcdef"; |
| 186 |
|
std::string buf; |
| 187 |
|
|
| 219 |
|
std::string getSuffix(const std::string& str) { |
| 220 |
|
return str.substr(0, str.find('.')); |
| 221 |
|
} |
| 222 |
< |
|
| 223 |
< |
bool isInteger(const std::string& str) { |
| 224 |
< |
|
| 222 |
> |
|
| 223 |
> |
bool isInteger(const std::string& str) { |
| 224 |
> |
|
| 225 |
|
bool result = false; |
| 226 |
< |
|
| 226 |
> |
|
| 227 |
|
std::string::const_iterator i = str.begin(); |
| 228 |
|
if (i != str.end() && (*i == '+' || *i == '-' || std::isdigit(*i) )) { |
| 229 |
< |
++i; |
| 230 |
< |
while (i != str.end() && std::isdigit(*i)) |
| 231 |
< |
++i; |
| 232 |
< |
if (i == str.end()) |
| 233 |
< |
result = true; |
| 229 |
> |
++i; |
| 230 |
> |
while (i != str.end() && std::isdigit(*i)) |
| 231 |
> |
++i; |
| 232 |
> |
if (i == str.end()) |
| 233 |
> |
result = true; |
| 234 |
|
} |
| 235 |
|
|
| 236 |
|
return result; |
| 237 |
< |
} |
| 236 |
< |
|
| 237 |
< |
bool CaseInsensitiveEquals(const char ch1, const char ch2) { |
| 238 |
< |
return std::toupper((unsigned char)ch1) == std::toupper((unsigned char)ch2); |
| 239 |
< |
} |
| 237 |
> |
} |
| 238 |
|
|
| 239 |
< |
size_t CaseInsensitiveFind(const std::string& str1, const std::string& str2) { |
| 240 |
< |
std::string::const_iterator pos = std::search(str1.begin(), str1.end(), str2.begin(), str2.end(), CaseInsensitiveEquals); |
| 241 |
< |
if (pos == str1.end()) |
| 242 |
< |
return std::string::npos; |
| 243 |
< |
else |
| 244 |
< |
return pos - str1.begin(); |
| 239 |
> |
bool CaseInsensitiveEquals(const char ch1, const char ch2) { |
| 240 |
> |
return std::toupper((unsigned char)ch1) == std::toupper((unsigned char)ch2); |
| 241 |
> |
} |
| 242 |
> |
|
| 243 |
> |
size_t CaseInsensitiveFind(const std::string& str1, const std::string& str2) { |
| 244 |
> |
std::string::const_iterator pos = std::search(str1.begin(), str1.end(), str2.begin(), str2.end(), CaseInsensitiveEquals); |
| 245 |
> |
if (pos == str1.end()) |
| 246 |
> |
return std::string::npos; |
| 247 |
> |
else |
| 248 |
> |
return pos - str1.begin(); |
| 249 |
> |
} |
| 250 |
> |
|
| 251 |
> |
/** |
| 252 |
> |
* memparse - parse a string with mem suffixes into a number |
| 253 |
> |
* @ptr: Where parse begins |
| 254 |
> |
* @retptr: (output) Pointer to next char after parse completes |
| 255 |
> |
* |
| 256 |
> |
* Parses a string into a number. The number stored at @ptr is |
| 257 |
> |
* potentially suffixed with %K (for kilobytes, or 1024 bytes), |
| 258 |
> |
* %M (for megabytes, or 1048576 bytes), or %G (for gigabytes, or |
| 259 |
> |
* 1073741824). If the number is suffixed with K, M, or G, then |
| 260 |
> |
* the return value is the number multiplied by one kilobyte, one |
| 261 |
> |
* megabyte, or one gigabyte, respectively. |
| 262 |
> |
*/ |
| 263 |
> |
unsigned long long memparse (char *ptr, char **retptr) { |
| 264 |
> |
unsigned long long ret = strtoull (ptr, retptr, 0); |
| 265 |
> |
|
| 266 |
> |
switch (**retptr) { |
| 267 |
> |
case 'G': |
| 268 |
> |
case 'g': |
| 269 |
> |
ret <<= 10; |
| 270 |
> |
case 'M': |
| 271 |
> |
case 'm': |
| 272 |
> |
ret <<= 10; |
| 273 |
> |
case 'K': |
| 274 |
> |
case 'k': |
| 275 |
> |
ret <<= 10; |
| 276 |
> |
(*retptr)++; |
| 277 |
> |
default: |
| 278 |
> |
break; |
| 279 |
> |
} |
| 280 |
> |
return ret; |
| 281 |
> |
} |
| 282 |
> |
|
| 283 |
|
} |
| 248 |
– |
|
| 249 |
– |
} |
