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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <iostream> |
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using namespace std; |
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char* ffPath_env = "FORCE_PARAM_PATH"; |
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char* ffPath; |
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char temp[200]; |
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char errMsg[1000]; |
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headAtomType = NULL; |
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currentAtomType = NULL; |
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info.last = 1; // initialize last to have the last set. |
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// if things go well, last will be set to 0 |
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int i; |
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int identNum; |
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int isDipole = 0; |
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int isSSD = 0; |
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int isGB = 0; |
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int isEAM = 0; |
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double dipole = 0.0; |
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currentAtomType = headAtomType; |
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&isSSD, |
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&isDipole, |
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&isGB, |
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&isEAM, |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&dipole, |
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// initialize the atoms |
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Atom* thisAtom; |
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for( i=0; i<nAtoms; i++ ){ |
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currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |