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root/freemol/trunk/src/mengine/src/pcm7.c
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# Line 111 | Line 111
111             double **devdw,double **de14);
112   void elj2(int iatom,int natom,int *type,int *use,double *x,double *y,double *z,double vdwcut,int **skip,double **vrad,double **veps,
113             float **hessx,float **hessy,float **hessz);
114 < void echarge(void);
115 < void echarge1(void);
116 < void echarge2(int);
114 > void echarge(int natom,int *use, int **skip,double *x,double *y,double *z,double *charge,double chrgcut,double *eu);
115 > void echarge1(int natom,int *use, int **skip,double *x,double *y,double *z,double *charge,double chrgcut,double *eu,double **deqq);
116 > void echarge2(int i,int natom,int *use, int **skip,double *x,double *y,double *z,double *charge,double chrgcut,float **hessx,float **hessy,float **hessz);
117   //
118  
119   int  kbond(void);
# Line 311 | Line 311
311        if (use_imptor()) eimptors1(improp.nimptors,natom,improp.iiprop,atom.use,atom.type,atom.x,atom.y,atom.z,improp.v1,improp.v2,improp.v3,improp.ph1,improp.ph2,improp.ph3,
312                &energies.eimptors,deriv.deimprop);
313        if (use_lj()) elj1(natom,atom.type,atom.use,atom.x,atom.y,atom.z,cutoffs.vdwcut,skip,nonbond.vrad,nonbond.veps,&energies.evdw,&energies.e14,deriv.devdw,deriv.de14);
314 <      // if (use_charge())
314 >      if (use_charge()) echarge1(natom,atom.use,skip,atom.x,atom.y,atom.z,atom.charge,cutoffs.chrgcut,&energies.eu,deriv.deqq);
315  
316        if (use_geom()) egeom1(natom,atom.use,atom.x,atom.y,atom.z,&energies.egeom,deriv.degeom);
317        if (use_solv()) esolv1(natom,cutoffs.chrgcut,skip,atom.use,atom.charge,atom.x,atom.y,atom.z,&energies.esolv,deriv.desolv,deriv.drb);
# Line 397 | Line 397
397        // gaff
398        if (use_imptor()) eimptors(improp.nimptors,improp.iiprop,atom.use,atom.type,atom.x,atom.y,atom.z,improp.v1,improp.v2,improp.v3,improp.ph1,improp.ph2,improp.ph3,&energies.eimptors);
399        if (use_lj()) elj(natom,atom.type,atom.use,atom.x,atom.y,atom.z,cutoffs.vdwcut,skip,nonbond.vrad,nonbond.veps,&energies.evdw,&energies.e14);
400 <      // if (use_charge())
400 >      if (use_charge()) echarge(natom,atom.use,skip,atom.x,atom.y,atom.z,atom.charge,cutoffs.chrgcut,&energies.eu);
401  
402        if (use_geom()) egeom(natom,atom.use,atom.x,atom.y,atom.z,&energies.egeom);
403        if (use_solv()) esolv(natom,cutoffs.chrgcut,skip,atom.use,atom.charge,atom.x,atom.y,atom.z,&energies.esolv);
# Line 447 | Line 447
447        // gaff
448        if (use_imptor()) eimptors(improp.nimptors,improp.iiprop,atom.use,atom.type,atom.x,atom.y,atom.z,improp.v1,improp.v2,improp.v3,improp.ph1,improp.ph2,improp.ph3,&energies.eimptors);
449        if (use_lj()) elj(natom,atom.type,atom.use,atom.x,atom.y,atom.z,cutoffs.vdwcut,skip,nonbond.vrad,nonbond.veps,&energies.evdw,&energies.e14);
450 <      // if (use_charge())
450 >      if (use_charge()) echarge(natom,atom.use,skip,atom.x,atom.y,atom.z,atom.charge,cutoffs.chrgcut,&energies.eu);
451        
452        if (use_geom()) egeom(natom,atom.use,atom.x,atom.y,atom.z,&energies.egeom);
453        if (use_solv()) esolv(natom,cutoffs.chrgcut,skip,atom.use,atom.charge,atom.x,atom.y,atom.z,&energies.esolv);
# Line 522 | Line 522
522          if (use_imptor()) eimptors2(i,improp.nimptors,improp.iiprop,atom.use,atom.type,atom.x,atom.y,atom.z,improp.v1,improp.v2,improp.v3,improp.ph1,improp.ph2,improp.ph3,hess.hessx,
523                                     hess.hessy,hess.hessz);
524          if (use_lj()) elj2(i,natom,atom.type,atom.use,atom.x,atom.y,atom.z,cutoffs.vdwcut,skip,nonbond.vrad,nonbond.veps,hess.hessx,hess.hessy,hess.hessz);
525 <        //if (use_charge())
525 >        if (use_charge()) echarge2(i,natom,atom.use,skip,atom.x,atom.y,atom.z,atom.charge,cutoffs.chrgcut,hess.hessx,hess.hessy,hess.hessz);
526  
527          if (use_geom()) egeom2(i,natom,atom.use,atom.x,atom.y,atom.z,hess.hessx,hess.hessy,hess.hessz);
528          if (use_solv()) esolv2(i,natom,cutoffs.chrgcut,atom.charge,atom.x,atom.y,atom.z,hess.hessx,hess.hessy,hess.hessz);

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