| 22 |
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| 23 |
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| 24 |
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| 25 |
< |
namespace { |
| 25 |
> |
namespace LJ_NS{ |
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// Declare the structures that will be passed by the parser and MPI |
| 28 |
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| 45 |
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#endif |
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} |
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| 48 |
+ |
using namespace LJ_NS; |
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//**************************************************************** |
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// begins the actual forcefield stuff. |
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ffPath = getenv( ffPath_env ); |
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if( ffPath == NULL ) { |
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< |
sprintf( painCave.errMsg, |
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< |
"Error opening the force field parameter file: %s\n" |
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< |
"Have you tried setting the FORCE_PARAM_PATH environment " |
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< |
"vairable?\n", |
| 113 |
< |
fileName ); |
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< |
painCave.isFatal = 1; |
| 115 |
< |
simError(); |
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> |
STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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| 268 |
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if( readLine[0] != '!' ){ |
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// the parser returns 0 if the line was blank |
| 271 |
< |
if( parseAtomLJ( readLine, lineNum, info ) ){ |
| 271 |
> |
if( parseAtom( readLine, lineNum, info ) ){ |
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info.ident = identNum; |
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headAtomType->add( info );; |
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identNum++; |
| 347 |
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| 348 |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
| 350 |
< |
newAtype( &(currentAtomType->ident), |
| 350 |
> |
makeAtype( &(currentAtomType->ident), |
| 351 |
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&(currentAtomType->mass), |
| 352 |
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&(currentAtomType->epslon), |
| 353 |
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&(currentAtomType->sigma), |
