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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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double mass; |
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double epslon; |
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double sigma; |
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+ |
double charge; |
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double dipole; |
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double w0; |
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double v0; |
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double rlp; |
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double rup; |
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int isSSD; |
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int isCharge; |
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int isDipole; |
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int ident; |
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int last; // 0 -> default |
781 |
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int isGB = 0; |
782 |
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int isLJ = 1; |
783 |
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int isEAM =0; |
784 |
+ |
int isCharge = 0; |
785 |
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double charge=0.0; |
786 |
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|
787 |
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currentAtomType = headAtomType->next;; |
788 |
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while( currentAtomType != NULL ){ |
789 |
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790 |
< |
if(currentAtomType->isDipole) entry_plug->useDipole = 1; |
790 |
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if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
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if(currentAtomType->isSSD) { |
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entry_plug->useSticky = 1; |
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set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), |
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&(currentAtomType->isDipole), |
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&isGB, |
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&isEAM, |
807 |
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&isCharge, |
808 |
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&(currentAtomType->epslon), |
809 |
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&(currentAtomType->sigma), |
810 |
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&charge, |
811 |
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&(currentAtomType->dipole), |
812 |
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&isError ); |
813 |
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if( isError ){ |