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< |
namespace { |
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namespace LJ_NS{ |
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// Declare the structures that will be passed by the parser and MPI |
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#endif |
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} |
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using namespace LJ_NS; |
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//**************************************************************** |
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// begins the actual forcefield stuff. |
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if( readLine[0] != '!' ){ |
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// the parser returns 0 if the line was blank |
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< |
if( parseAtomLJ( readLine, lineNum, info ) ){ |
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if( parseAtom( readLine, lineNum, info ) ){ |
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info.ident = identNum; |
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headAtomType->add( info );; |
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identNum++; |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
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newAtype( &(currentAtomType->ident), |
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makeAtype( &(currentAtomType->ident), |
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&(currentAtomType->mass), |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |