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root/freemol/trunk/src/mengine/src/derivs.h
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# Line 1 | Line 1
1 < /* EXTERN struct t_deriv {
2 <        double d1[MAXATOM][3],
3 <               deb[MAXATOM][3],  dea[MAXATOM][3],  destb[MAXATOM][3],deopb[MAXATOM][3],
4 <               detor[MAXATOM][3],de14[MAXATOM][3], devdw[MAXATOM][3],deqq[MAXATOM][3],
5 <               deaa[MAXATOM][3], destor[MAXATOM][3], dehb[MAXATOM][3], deimprop[MAXATOM][3];
6 <       } deriv;   */
7 <
8 < EXTERN struct t_deriv {
9 <        double **d1,
10 <               **deb,  **dea,  **destb, **deopb, **detor,**de14, **devdw, **deqq,
11 <               **deaa, **destor, **dehb, **deimprop, **deub, **desolv, *drb;
12 <        } deriv;  
13 <        
1 > /* EXTERN struct t_deriv {
2 >        double d1[MAXATOM][3],
3 >               deb[MAXATOM][3],  dea[MAXATOM][3],  destb[MAXATOM][3],deopb[MAXATOM][3],
4 >               detor[MAXATOM][3],de14[MAXATOM][3], devdw[MAXATOM][3],deqq[MAXATOM][3],
5 >               deaa[MAXATOM][3], destor[MAXATOM][3], dehb[MAXATOM][3], deimprop[MAXATOM][3];
6 >       } deriv;   */
7 >
8 > EXTERN struct t_deriv {
9 >        double **d1,
10 >               **deb,  **dea,  **destb, **deopb, **detor,**de14, **devdw, **deqq,
11 >               **deaa, **destor, **dehb, **deimprop, **deub, **desolv, *drb, **degeom;
12 >        } deriv;  
13 >        

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