00001
00074 #ifndef _VAPBSHAL_H_
00075 #define _VAPBSHAL_H_
00076
00082 enum eVrc_Codes {
00083
00084 VRC_WARNING=-1,
00086 VRC_FAILURE=0,
00087 VRC_SUCCESS=1
00088
00089 };
00090 typedef enum eVrc_Codes Vrc_Codes;
00091
00097 enum eVsurf_Meth {
00098 VSM_MOL=0,
00102 VSM_MOLSMOOTH=1,
00104 VSM_SPLINE=2,
00114 VSM_SPLINE3=3,
00118 VSM_SPLINE4=4
00122 };
00123
00128 typedef enum eVsurf_Meth Vsurf_Meth;
00129
00134 enum eVhal_PBEType {
00135 PBE_LPBE,
00136 PBE_NPBE,
00137 PBE_LRPBE,
00138 PBE_NRPBE,
00139 PBE_SMPBE
00140 };
00141
00146 typedef enum eVhal_PBEType Vhal_PBEType;
00147
00152 enum eVhal_IPKEYType {
00153 IPKEY_SMPBE = -2,
00154 IPKEY_LPBE,
00155 IPKEY_NPBE
00156 };
00157
00162 typedef enum eVhal_IPKEYType Vhal_IPKEYType;
00163
00168 enum eVhal_NONLINType {
00169 NONLIN_LPBE = 0,
00170 NONLIN_NPBE,
00171 NONLIN_SMPBE
00172 };
00173
00178 typedef enum eVhal_NONLINType Vhal_NONLINType;
00179
00184 enum eVoutput_Format {
00185 OUTPUT_NULL,
00186 OUTPUT_FLAT,
00187 OUTPUT_XML
00188 };
00189
00194 typedef enum eVoutput_Format Voutput_Format;
00195
00201 enum eVbcfl {
00202 BCFL_ZERO=0,
00203 BCFL_SDH=1,
00205 BCFL_MDH=2,
00207 BCFL_UNUSED=3,
00208 BCFL_FOCUS=4
00209 };
00210
00215 typedef enum eVbcfl Vbcfl;
00216
00222 enum eVchrg_Meth {
00223 VCM_TRIL=0,
00226 VCM_BSPL2=1,
00229 VCM_BSPL4=2
00230 };
00231
00236 typedef enum eVchrg_Meth Vchrg_Meth;
00237
00243 enum eVchrg_Src {
00244 VCM_CHARGE=0,
00245 VCM_PERMANENT=1,
00246 VCM_INDUCED=2,
00247 VCM_NLINDUCED=3
00248 };
00249
00254 typedef enum eVchrg_Src Vchrg_Src;
00255
00261 enum eVdata_Type {
00262 VDT_CHARGE,
00263 VDT_POT,
00264 VDT_SMOL,
00266 VDT_SSPL,
00268 VDT_VDW,
00270 VDT_IVDW,
00272 VDT_LAP,
00273 VDT_EDENS,
00275 VDT_NDENS,
00277 VDT_QDENS,
00279 VDT_DIELX,
00281 VDT_DIELY,
00283 VDT_DIELZ,
00285 VDT_KAPPA
00287 };
00288
00293 typedef enum eVdata_Type Vdata_Type;
00294
00300 enum eVdata_Format {
00301 VDF_DX=0,
00302 VDF_UHBD=1,
00303 VDF_AVS=2
00304 };
00305
00310 typedef enum eVdata_Format Vdata_Format;
00311
00316 #define APBS_TIMER_WALL_CLOCK 26
00317
00322 #define APBS_TIMER_SETUP 27
00323
00328 #define APBS_TIMER_SOLVER 28
00329
00334 #define APBS_TIMER_ENERGY 29
00335
00340 #define APBS_TIMER_FORCE 30
00341
00346 #define APBS_TIMER_TEMP1 31
00347
00352 #define APBS_TIMER_TEMP2 32
00353
00358 #define MAXMOL 5
00359
00364 #define MAXION 10
00365
00369 #define MAXFOCUS 5
00370
00374 #define VMGNLEV 4
00375
00379 #define VREDFRAC 0.25
00380
00384 #define VAPBS_NVS 4
00385
00389 #define VAPBS_DIM 3
00390
00395 #define VAPBS_RIGHT 0
00396
00401 #define VAPBS_FRONT 1
00402
00407 #define VAPBS_UP 2
00408
00413 #define VAPBS_LEFT 3
00414
00419 #define VAPBS_BACK 4
00420
00425 #define VAPBS_DOWN 5
00426
00431 #define VPMGSMALL 1e-12
00432
00433
00434 #if defined(VDEBUG)
00435 # if !defined(APBS_NOINLINE)
00436 # define APBS_NOINLINE 1
00437 # endif
00438 #endif
00439
00440 #if !defined(APBS_NOINLINE)
00441
00445 # define VINLINE_VACC
00446
00450 # define VINLINE_VATOM
00451
00455 # define VINLINE_VCSM
00456
00460 # define VINLINE_VPBE
00461
00465 # define VINLINE_VPEE
00466
00470 # define VINLINE_VGREEN
00471
00475 # define VINLINE_VFETK
00476
00480 # define VINLINE_VPMG
00481
00486 # define MAX_HASH_DIM 75
00487
00488 #endif
00489
00490
00491 #if defined(VF77_UPPERCASE)
00492 # if defined(VF77_NOUNDERSCORE)
00493 # define VF77_MANGLE(name,NAME) NAME
00494 # elif defined(VF77_ONEUNDERSCORE)
00495 # define VF77_MANGLE(name,NAME) NAME ## _
00496 # else
00497 # define VF77_MANGLE(name,NAME) name
00498 # endif
00499 #else
00500 # if defined(VF77_NOUNDERSCORE)
00501 # define VF77_MANGLE(name,NAME) name
00502 # elif defined(VF77_ONEUNDERSCORE)
00503 # define VF77_MANGLE(name,NAME) name ## _
00504 # else
00505
00508 # define VF77_MANGLE(name,NAME) name
00509 # endif
00510 #endif
00511
00512
00513 #if defined(MACHINE_EPS)
00514 # define VFLOOR(value) \
00515 ((floor(value) != floor(value + MACHINE_EPS)) ? \
00516 floor(value + MACHINE_EPS) : floor(value))
00517 #else
00518
00523 # define VFLOOR(value) floor(value)
00524 #endif
00525
00526
00527 #if defined(HAVE_EMBED)
00528
00532 # define VEMBED(rctag) \
00533 VPRIVATE const char* rctag; \
00534 static void* use_rcsid=(0 ? &use_rcsid : (void**)&rcsid);
00535 #else
00536
00540 # define VEMBED(rctag)
00541 #endif
00542
00543 #endif
00544