ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/trunk/src/mengine/src/pcm7.c
(Generate patch)
# Line 96 | Line 96
96   void esolv2(int ia,int natom,double chrgcut,double *charge,double *x,double *y,double *z,float **hessx,float **hessy,float **hessz);
97   void egeom2(int ,int natom,int *use,double *x,double *y,double *z,float **hessx,float **hessy,float **hessz);
98  
99 + int  kbond(void);
100   void kangle(void);
100 void ktorsion(void);
101   void kstrbnd(void);
102 < void kcharge(void);
103 < void ksolv(void);
104 < void kopbend(void);
105 < void kvdw(void);
106 < int  kbond(void);
102 > void kcharge(int natom,int *type,int *atomnum,long int *flags,int **iat,int **bo,double *charge,double *sigma_charge,double *formal_charge);
103 > void kopbend(int *type,int *tclass);
104 > void ktorsion(int *type,int *tclass,int **iat,int **bo);
105 > void kvdw(int natom,int *type,int *atomnum);
106 > void ksolv(int natom,int *atomnum,int **iat,int **bo);
107  
108   void get_memory(void);
109   void free_memory(void);
# Line 198 | Line 198
198           return FALSE;
199       }
200       if (use_angle() || use_strbnd()) kangle();
201 <     if (use_angle() || use_opbend_wilson()) kopbend();
202 <     if (use_tors()  || use_strtor()) ktorsion();
201 >     if (use_angle() || use_opbend_wilson()) kopbend(atom.type,atom.tclass);
202 >     if (use_tors()  || use_strtor()) ktorsion(atom.type,atom.tclass,atom.iat,atom.bo);
203       if (use_strbnd()) kstrbnd();
204        
205 <      if (use_hal()) kvdw();
206 <      if (use_charge() || use_bufcharge()) kcharge();
207 <      if (use_solv()) ksolv();
205 >     if (use_hal()) kvdw(natom,atom.type,atom.atomnum);
206 >     if (use_charge() || use_bufcharge()) kcharge(natom,atom.type,atom.atomnum,atom.flags,atom.iat,atom.bo,
207 >          atom.charge,atom.sigma_charge,atom.formal_charge);
208 >     if (use_solv()) ksolv(natom,atom.atomnum,atom.iat,atom.bo);
209  
210         if (Missing_constants == TRUE)
211         {

Diff Legend

Removed lines
+ Added lines
< Changed lines
> Changed lines