| 1 |
< |
#include <cstdlib> |
| 2 |
< |
#include <cstdio> |
| 3 |
< |
#include <cstring> |
| 1 |
> |
#include <stdlib.h> |
| 2 |
> |
#include <stdio.h> |
| 3 |
> |
#include <string.h> |
| 4 |
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|
| 5 |
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#include <iostream> |
| 6 |
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using namespace std; |
| 454 |
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char* ffPath_env = "FORCE_PARAM_PATH"; |
| 455 |
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char* ffPath; |
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char temp[200]; |
| 457 |
– |
char errMsg[1000]; |
| 457 |
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|
| 458 |
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headAtomType = NULL; |
| 459 |
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currentAtomType = NULL; |
| 657 |
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|
| 658 |
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void DUFF::readParams( void ){ |
| 659 |
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| 661 |
– |
int i, a, b, c, d; |
| 660 |
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int identNum; |
| 663 |
– |
char* atomA; |
| 664 |
– |
char* atomB; |
| 665 |
– |
char* atomC; |
| 666 |
– |
char* atomD; |
| 661 |
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|
| 662 |
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atomStruct atomInfo; |
| 663 |
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bondStruct bondInfo; |
| 779 |
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int isGB = 0; |
| 780 |
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int isLJ = 1; |
| 781 |
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int isEAM =0; |
| 788 |
– |
double GB_dummy = 0.0; |
| 782 |
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|
| 783 |
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currentAtomType = headAtomType->next;; |
| 784 |
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while( currentAtomType != NULL ){ |
| 1631 |
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else{ |
| 1632 |
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sprintf( painCave.errMsg, |
| 1633 |
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"Unknown DUFF bond type \"%s\" at line %d\n", |
| 1634 |
< |
info.type, |
| 1634 |
> |
bondType, |
| 1635 |
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lineNum ); |
| 1636 |
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painCave.isFatal = 1; |
| 1637 |
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simError(); |
