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pbeparm.h

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00001 
00049 #ifndef _PBEPARM_H_
00050 #define _PBEPARM_H_
00051 
00052 /* Generic headers */
00053 #include "maloc/maloc.h"
00054 
00055 /* Headers specific to this file */
00056 #include "apbs/vhal.h"
00057 
00061 #define PBEPARM_MAXWRITE 10
00062 
00071 struct sPBEparm {
00072 
00073     int molid;  
00074     int setmolid;  
00075     int useDielMap;  
00077     int dielMapID;  
00078     int useKappaMap;  
00080     int kappaMapID;  
00081     int useChargeMap;  
00083     int chargeMapID;  
00084     Vhal_PBEType pbetype;  
00085     int setpbetype;  
00086     Vbcfl bcfl;  
00087     int setbcfl;  
00088     int nion;  
00089     int setnion;  
00090     double ionq[MAXION];  
00091     double ionc[MAXION];  
00092     double ionr[MAXION];  
00093     int setion[MAXION];  
00094     double pdie;  
00095     int setpdie;  
00096     double sdie;  
00097     int setsdie;  
00098     Vsurf_Meth srfm;  
00099     int setsrfm;  
00100     double srad;  
00101     int setsrad;  
00102     double swin;  
00103     int setswin;  
00104     double temp;  
00105     int settemp;  
00106     double gamma;  
00108     int setgamma;  
00109     int calcenergy;  
00114     int setcalcenergy;  
00115     int calcforce;  
00119     int setcalcforce;  
00120     int numwrite;  
00121     char writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN]; 
00123     Vdata_Type writetype[PBEPARM_MAXWRITE];  
00124     Vdata_Format writefmt[PBEPARM_MAXWRITE];  
00126     int writemat;  
00129     int setwritemat;  
00130     char writematstem[VMAX_ARGLEN];  
00131     int writematflag;  
00136     int parsed;  
00138 };
00139 
00144 typedef struct sPBEparm PBEparm;
00145 
00146 /* 
00147 // Class NOsh: Non-inlineable methods (mcsh.c)
00149 
00157 double PBEparm_getIonCharge(PBEparm *thee, int iion);
00158 
00166 double PBEparm_getIonConc(PBEparm *thee, int iion);
00167 
00175 double PBEparm_getIonRadius(PBEparm *thee, int iion);
00176 
00177 
00183 PBEparm* PBEparm_ctor();
00184 
00191 int      PBEparm_ctor2(PBEparm *thee);
00192 
00198 void     PBEparm_dtor(PBEparm **thee);
00199 
00205 void     PBEparm_dtor2(PBEparm *thee);
00206 
00213 int      PBEparm_check(PBEparm *thee);
00214 
00221 void     PBEparm_copy(PBEparm *thee, PBEparm *parm);
00222 
00232 int      PBEparm_parseToken(PBEparm *thee, char tok[VMAX_BUFSIZE],
00233                     Vio *sock);
00234 
00235 
00236 #endif 
00237 
00238 

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