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vhal.h

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00001 
00051 #ifndef _VAPBSHAL_H_
00052 #define _VAPBSHAL_H_
00053 
00059 enum eVsurf_Meth {
00060         VSM_MOL=0, 
00064     VSM_MOLSMOOTH=1, 
00066         VSM_SPLINE=2     
00076 };
00077 
00082 typedef enum eVsurf_Meth Vsurf_Meth;
00083 
00088 enum eVhal_PBEType {
00089     PBE_LPBE,  
00090     PBE_NPBE,  
00091     PBE_LRPBE,  
00092     PBE_NRPBE  
00093 };
00094 
00099 typedef enum eVhal_PBEType Vhal_PBEType;
00100 
00101 
00107 enum eVbcfl {
00108     BCFL_ZERO=0,  
00109     BCFL_SDH=1,  
00111     BCFL_MDH=2,  
00113     BCFL_UNUSED=3,  
00114     BCFL_FOCUS=4  
00115 };
00116 
00121 typedef enum eVbcfl Vbcfl;
00122 
00128 enum eVchrg_Meth {
00129         VCM_TRIL=0,  
00132     VCM_BSPL2=1  
00135 };
00136 
00141 typedef enum eVchrg_Meth Vchrg_Meth;
00142 
00143 
00149 enum eVdata_Type {
00150     VDT_CHARGE, 
00151     VDT_POT,    
00152     VDT_SMOL,   
00154     VDT_SSPL,   
00156     VDT_VDW,    
00158     VDT_IVDW,   
00160     VDT_LAP,    
00161     VDT_EDENS,  
00163     VDT_NDENS,  
00165     VDT_QDENS,  
00167     VDT_DIELX,  
00169     VDT_DIELY,  
00171     VDT_DIELZ,  
00173     VDT_KAPPA   
00175 };
00176 
00181 typedef enum eVdata_Type Vdata_Type;
00182 
00188 enum eVdata_Format {
00189     VDF_DX=0,  
00190     VDF_UHBD=1, 
00191     VDF_AVS=2  
00192 };
00193 
00198 typedef enum eVdata_Format Vdata_Format;
00199 
00200 
00205 #define MAXMOL 5
00206 
00211 #define MAXION 10
00212 
00216 #define MAXFOCUS 5
00217 
00221 #define VMGNLEV 4
00222 
00226 #define VREDFRAC 0.25
00227 
00232 #define VAPBS_RIGHT 0
00233 
00238 #define VAPBS_FRONT 1
00239 
00244 #define VAPBS_UP    2
00245 
00250 #define VAPBS_LEFT  3
00251 
00256 #define VAPBS_BACK  4
00257 
00262 #define VAPBS_DOWN  5
00263 
00268 #define VPMGSMALL 1e-12
00269 
00270 
00271 #if defined(VDEBUG)
00272 #   if !defined(APBS_NOINLINE)
00273 #       define APBS_NOINLINE 1
00274 #   endif
00275 #endif
00276 
00277 #if !defined(APBS_NOINLINE)
00278 
00282 #   define VINLINE_VACC
00283 
00287 #   define VINLINE_VATOM
00288 
00292 #   define VINLINE_VCSM
00293 
00297 #   define VINLINE_VPBE
00298 
00302 #   define VINLINE_VPEE
00303 
00307 #   define VINLINE_VGREEN
00308 
00312 #   define VINLINE_VFETK
00313 
00317 #   define VINLINE_VPMG 
00318 
00323 #   define MAX_HASH_DIM 75
00324 
00325 #endif
00326 
00327 /* Fortran name mangling */
00328 #if defined(VF77_UPPERCASE)
00329 #   if defined(VF77_NOUNDERSCORE)
00330 #       define VF77_MANGLE(name,NAME) NAME
00331 #   endif
00332 #   if defined(VF77_ONEUNDERSCORE)
00333 #       define VF77_MANGLE(name,NAME) NAME ## _
00334 #   endif
00335 #else
00336 #   if defined(VF77_NOUNDERSCORE)
00337 #       define VF77_MANGLE(name,NAME) name
00338 #   endif
00339 #   if defined(VF77_ONEUNDERSCORE)
00340 #       define VF77_MANGLE(name,NAME) name ## _
00341 #   endif
00342 #endif
00343 
00344 /* String embedding for ident */
00345 #if defined(HAVE_EMBED)
00346 
00350 #    define VEMBED(rctag) \
00351          VPRIVATE const char* rctag; \
00352          static void* use_rcsid=(0 ? &use_rcsid : (void**)&rcsid);
00353 #else
00354 
00358 #    define VEMBED(rctag)
00359 #endif /* if defined(HAVE_EMBED) */
00360 
00361 #endif /* #ifndef _VAPBSHAL_H_ */
00362 

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