libmove3d: /home/slemaign/softs-local/BioMove3D-git/bio/BioEnergy/include/amb

libmove3d 3.13.0
00001 // Description: 
00002 //    This file contains the methods declaration for all the external methods (from Amber and ElNemo)
00003 //    External here may mean (until further notice): a) defined in our Fortran code or b) taken from an external library
00004 
00005 
00006 #include <stringExtra.h>
00007 #include <basics.h>
00008 
00009 
00010 // read_inp_, read_parm_, min_energy_ , diagrtb_ -- FORTRAN function
00011 /*
00012  *     read_inp.f 
00013  */
00014 
00015 extern void readmemorysizesfromparmfile_( int *lastr,int *lasti,int *lasth,int *lastpr, int *lastrst,int *lastist, char *name_first, int *len_name, int *iconst);
00016 extern   void writecoord_(double *x_coo, int *number_att); 
00017 
00018 
00019 /*
00020  *     read_parm.f 
00021  */
00022 extern void readfromparmfile_(double *px, int *pix, STRING *pih, int *pipairs,double *pr_stack,int *pi_stack);
00023 /*
00024  *     mini.f   
00025  */
00026 extern void fortrancodeenergyminimisation_(double *px_coo, double *px, int *pix, STRING *pih, int *pipairs,
00027                         double *pr_stack,int *pi_stack,double *penergy, double *pm_coo, int *pnumber_at);
00028 
00029 /*
00030  *     diagrtb.f
00031  */
00032 extern void  diagrtb_(char *nompdb, int *lnompdb, double *coo_x, int *pnumber_at,
00033                       double*vec_x,int*pnvec);
00034 
00035 
00036 
00037 
00038 // ParseInit, Basics, Destroy  -- functions of AMBER in AMBER_SRC/leap/src/leap
00039 extern void    ParseInit( RESULTt *rPResult );
00040 extern void    BasicsInitialize();
00041 extern void Destroy( OBJEKT  *oPObject);
00042 
00043 
00044 
00045 // extern structures from AMBER correspond to FORTRAN common 
00046 extern struct{
00047 
00048   int nrp,nspm,ig;
00049   int ntx,ntcx,ntxo,ntt,ntp,ntr,init,ntcm,nscm;
00050   int isolvp,nsolut,ntc,ntcc,ntf,ntid,ntn,ntnb,nsnb,ndfmin;
00051   int nstlim,nrc,ntrx,npscal,imin,maxcyc,ncyc,ntmin;
00052   int irest,jfastw,ibgwat,ienwat,iorwat;
00053 
00054 } mdi_;
00055 
00056 
00057 extern struct{
00058 
00059   double t,dt,temp0,tautp,pres0,comp,taup,temp,tempi;
00060   double tol,taur,dx0,drms,timlim,timtot,timdel;
00061   double timrun,timsts,vlimit,rbtarg,tmass,tmassinv;
00062   double kappa,offset,surften,gamma_ln,extdiel,intdiel,rdt;
00063   double gbalpha,gbbeta,gbgamma,cut_inner,clambda,saltcon;
00064   double solvph,rgbmax,fsmax,restraint_wt;
00065 
00066 } mdr_;
00067 
00068 
00069 /* structures */
00070 
00071 typedef struct s_PARAMET {
00072 
00073  double *px;
00074  int *pix;
00075  STRING *pih;
00076  int *pipairs;
00077  double *pr_stack;
00078  int *pi_stack;
00079 
00080 } PARAMET;
00081 
00082