libmove3d: /home/slemaign/softs-local/BioMove3D-git/BioTools/ambmov/ambmov.h Source File

libmove3d 3.13.0
00001 #include "basics.h"
00002 #include "vector.h"
00003 #include "matrix.h"
00004 #include "classes.h"
00005 #include "dictionary.h"
00006 #include "database.h"
00007 #include "library.h"
00008 #include "parmLib.h"
00009 #include "pdbFile.h"
00010 #include "help.h"
00011 #include "parser.h"
00012 #include "tools.h"
00013 #include "amber.h"
00014 #include "commands.h"
00015 #include "defaults.h"
00016 #include "leap.h"
00017 #include "octree.h"
00018 #include "tripos.h"
00019 #include "block.h"
00020 #include "leap.h"
00021 #include "getline.h" 
00022 #include "stringExtra.h"
00023 #define NB_OF_CHAR 200 
00024 #define NB_OF_LIB  4
00025 
00026 typedef struct s_PARAMET {
00027 
00028  double *px;
00029  int *pix;
00030  STRING *pih;
00031  int *pipairs;
00032  double *pr_stack;
00033  int *pi_stack;
00034 
00035 } PARAMET;
00036 
00037 extern struct{
00038 
00039   int nrp,nspm,ig;
00040   int ntx,ntcx,ntxo,ntt,ntp,ntr,init,ntcm,nscm;
00041   int isolvp,nsolut,ntc,ntcc,ntf,ntid,ntn,ntnb,nsnb,ndfmin;
00042   int nstlim,nrc,ntrx,npscal,imin,maxcyc,ncyc,ntmin;
00043   int irest,jfastw,ibgwat,ienwat,iorwat;
00044 
00045 } mdi_;
00046 
00047 
00048 extern struct{
00049 
00050   double t,dt,temp0,tautp,pres0,comp,taup,temp,tempi;
00051   double tol,taur,dx0,drms,timlim,timtot,timdel;
00052   double timrun,timsts,vlimit,rbtarg,tmass,tmassinv;
00053   double kappa,offset,surften,gamma_ln,extdiel,intdiel,rdt;
00054   double gbalpha,gbbeta,gbgamma,cut_inner,clambda,saltcon;
00055   double solvph,rgbmax,fsmax,restraint_wt;
00056 
00057 } mdr_;
00058 
00059 
00060 extern struct{
00061 
00062   char *restraintmask;
00063   char *bellymask;
00064   char *tgtfitmask;
00065   char *tgtrmsmask;
00066   char *iwtnm;
00067   char *iowtnm;
00068   char *ihwtnm[2];
00069 
00070 } mds_;
00071 
00072 /*
00073 extern struct{
00074 
00075   STRING restraintmask;
00076   STRING bellymask;
00077   STRING tgtfitmask;
00078   STRING tgtrmsmask;
00079   STRING iwtnm;
00080   STRING iowtnm;
00081   STRING ihwtnm[2];
00082 
00083 } mds_;
00084 */