[ViewVC] Diff of: group/branches/new_design/OOPSE-3.0/src/UseTheForce/LJFF.cpp

Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/LJFF.cpp (file contents):
Revision 1740 by tim, Mon Nov 15 23:00:32 2004 UTC vs.
Revision 1753 by tim, Thu Nov 18 05:42:06 2004 UTC

#	Line 50 \| Line 50 \| void LJFF::parse(const std::string& filename) {
50		int ident = 1; //ident begins from 1 (c++ does not need to know it, fortran's index begins from 1)
51		int lineNo = 0;
52
53	<	ffStream.getline(line, bufferSize);
54	<	while( !ffStream.eof() ){
53	>	while(ffStream.getline(line, bufferSize)){
54		++lineNo;
55
56	<	//a line begins with '#' or '!' is comment which is skipped
56	>	//a line begins with '#' or '!' is comment
57		if (line[0] != '#' \|\|line[0] != '!') {
58		StringTokenizer tokenizer(line);
59
60		if (tokenizer.countToken() >= 4) {
61		atomTypeName = tokenizer.nextToken();
62	<	mass = tokenizer.nextTokenAsFloat();
63	<	epsilon = tokenizer.nextTokenAsFloat();
64	<	sigma = tokenizer.nextTokenAsFloat();
62	>	mass = tokenizer.nextTokenAsDouble();
63	>	epsilon = tokenizer.nextTokenAsDouble();
64	>	sigma = tokenizer.nextTokenAsDouble();
65
66		atomType = new AtomType();
67		atomType->setName(atomTypeName);
#	Line 76 \| Line 75 \| void LJFF::parse(const std::string& filename) {
75		atomType->addProperty(new DoubleGenericData("Epsilon", epsilon));
76		atomType->addProperty(new DoubleGenericData("Sigma", sigma));
77		atomType->complete();
78	<	//notify a new LJtype atom type is created
78	>
79	>	//notify fortran a new LJtype atom type is created
80		newLJtype(&ident, &sigma, &epsilon, &status);
81
82		//add atom type to AtomTypeContainer
#	Line 95 \| Line 95 \| void LJFF::parse(const std::string& filename) {
95
96		}
97
98	–	ffStream.getline(line, bufferSize);
98		}
99
100		delete ffStream;

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