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

Comparing trunk/src/utils/ElementsTable.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2077 by gezelter, Mon Mar 9 17:10:26 2015 UTC

#	Line 25 | Line 25 | GNU General Public License for more details.
25		* @file ElementsTable.cpp
26		* @author gezelter
27		* @date 12/21/2007
28	–	* @time 11:30am
28		* @version 1.0
29		*/
30
32	–	#include <iostream>
31		#include "config.h"
32	+
33	+	#include <iostream>
34		#include <cstdlib>
35		#include <string>
36		#include <fstream>
37		#include <cstdlib>
38		#include "utils/ElementsTable.hpp"
39		#include "utils/simError.h"
40	<	#include "io/basic_ifstrstream.hpp"
40	>	#include "io/ifstrstream.hpp"
41
42	–	#if !HAVE_STRNCASECMP
43	–	extern "C" int strncasecmp(const char *s1, const char *s2, size_t n);
44	–	#endif
45	–
42		#ifdef WIN32
43		#define FILE_SEP_CHAR "\\"
44		#else
#	Line 59 | Line 55 | namespace OpenMD {
55
56		ElementsTable::ElementsTable() {
57		init_ = false;
58	<	STR_DEFINE(dir_, FRC_PATH );
58	>	dir_ = std::string("TO_STRING(FRC_PATH)");
59		envvar_ = "FORCE_PARAM_PATH";
60		filename_ = "element.txt";
61		}
62
63		ElementsTable::~ElementsTable() {
64		std::vector<Element*>::iterator i;
65	<	for (i = elements_.begin(); i != elements_.end(); i++)
65	>	for (i = elements_.begin(); i != elements_.end(); ++i)
66		delete *i;
67		}
68
69		void ElementsTable::ParseLine(const char *line) {
70		int num, maxbonds;
71	<	char symbol[5];
71	>	char symbol[6];
72		char name[256];
73		RealType Rcov,Rvdw,mass, elNeg, ionize, elAffin;
74		RealType red, green, blue;
#	Line 267 | Line 263 | namespace OpenMD {
263		Init();
264
265		std::vector<Element*>::iterator i;
266	<	for (i = elements_.begin();i != elements_.end();i++)
266	>	for (i = elements_.begin();i != elements_.end(); ++i)
267		if (!strncasecmp(sym,(*i)->GetSymbol(),2))
268		return((*i)->GetAtomicNum());
269
#	Line 324 | Line 320 | namespace OpenMD {
320		simError();
321		}
322
323	<	char charBuffer[BUFF_SIZE];
323	>
324		if ((*ifsP)) {
325	+	char charBuffer[BUFF_SIZE];
326		while(ifsP->getline(charBuffer,BUFF_SIZE))
327		ParseLine(charBuffer);
328	<
328	>
329		if (ifs1)
330		ifs1.close();
331		if (ifs2)

Comparing trunk/src/utils/ElementsTable.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2077 by gezelter, Mon Mar 9 17:10:26 2015 UTC

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

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