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root/OpenMD/trunk/src/utils/ElementsTable.cpp

Comparing trunk/src/utils/ElementsTable.cpp (file contents):
Revision 1291 by gezelter, Thu Sep 11 19:40:59 2008 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 1 | Line 1 | This basic Periodic Table class was originally taken f
1		/**********************************************************************
2
3		This basic Periodic Table class was originally taken from the data.cpp
4	<	file in OpenBabel. The code has been modified to match the OOPSE coding style.
4	>	file in OpenBabel. The code has been modified to match the OpenMD coding style.
5
6		We have retained the OpenBabel copyright and GPL license on this class:
7
#	Line 29 | Line 29 | GNU General Public License for more details.
29		* @version 1.0
30		*/
31
32	+	#include <iostream>
33		#include "config.h"
34		#include <cstdlib>
35		#include <string>
#	Line 52 | Line 53 | extern "C" int strncasecmp(const char *s1, const char
53		#define BUFF_SIZE 32768
54		#endif
55
56	<	namespace oopse {
56	>	namespace OpenMD {
57
58		ElementsTable etab;
59
60		ElementsTable::ElementsTable() {
61		init_ = false;
62	<	STR_DEFINE(dir_, FRC_PATH );
62	>	dir_ = std::string("TO_STRING(FRC_PATH)");
63		envvar_ = "FORCE_PARAM_PATH";
64		filename_ = "element.txt";
65		}
#	Line 77 | Line 78 | namespace oopse {
78		RealType red, green, blue;
79
80		// skip comment line (at the top)
80	–
81		if (line[0] != '#')  {
82		sscanf(line,"%d %5s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %255s",
83		&num,
#	Line 98 | Line 98 | namespace oopse {
98		elNeg, ionize, elAffin, red, green, blue,
99		name);
100		elements_.push_back(ele);
101	+
102		}
103		}
104
#	Line 108 | Line 109 | namespace oopse {
109		return elements_.size();
110		}
111
112	<	char *ElementsTable::GetSymbol(int atomicnum) {
112	>	const char *ElementsTable::GetSymbol(int atomicnum) {
113		if (!init_)
114		Init();
115
#	Line 293 | Line 294 | namespace oopse {
294		buffer = getenv(envvar_.c_str());
295		buffer += FILE_SEP_CHAR;
296
297	+
298	+
299	+
300		if (!subdir_.empty()) {
301		subbuffer = buffer;
302		subbuffer += subdir_;
303		subbuffer += FILE_SEP_CHAR;
304		}
305
306	+
307	+
308		buffer += filename_;
309		subbuffer += filename_;
310	+
311
312		ifs1.open(subbuffer.c_str());
313		ifsP= &ifs1;
314	<	if (!(*ifsP)) {
314	>	if (!(ifsP->is_open())) {
315		ifs2.open(buffer.c_str());
316		ifsP = &ifs2;
317		}
318	+
319		} else {
320		sprintf( painCave.errMsg,
321		"ElementsTable error.\n"
#	Line 320 | Line 328 | namespace oopse {
328		if ((*ifsP)) {
329		while(ifsP->getline(charBuffer,BUFF_SIZE))
330		ParseLine(charBuffer);
331	<
332	<	if (ifs1)
333	<	ifs1.close();
334	<	if (ifs2)
335	<	ifs2.close();
336	<	if (ifs3)
337	<	ifs3.close();
338	<	if (ifs4)
339	<	ifs4.close();
331	>
332	>	if (ifs1)
333	>	ifs1.close();
334	>	if (ifs2)
335	>	ifs2.close();
336	>	if (ifs3)
337	>	ifs3.close();
338	>	if (ifs4)
339	>	ifs4.close();
340	>
341	>	if (GetSize() == 0) {
342	>	sprintf( painCave.errMsg,
343	>	"ElementsTable error.\n"
344	>	"\tCannot initialize database %s \n", filename_.c_str());
345	>	painCave.isFatal = 0;
346	>	simError();
347	>	}
348
333	–	if (GetSize() == 0) {
334	–	sprintf( painCave.errMsg,
335	–	"ElementsTable error.\n"
336	–	"\tCannot initialize database %s \n", filename_.c_str());
337	–	painCave.isFatal = 0;
338	–	simError();
349		}
340	–
341	–	}
350
351		}
352		}

Comparing trunk/src/utils/ElementsTable.cpp (property svn:keywords):
Revision 1291 by gezelter, Thu Sep 11 19:40:59 2008 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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