- Global Bmat_printHB (Bmat *thee, char *fname)
- Hardwired to only handle the single block symmetric case.
- Global energyFE (NOsh *nosh, int icalc, Vfetk *fetk[NOSH_MAXCALC], int *nenergy, double *totEnergy, double *qfEnergy, double *qmEnergy, double *dielEnergy)
- "calcenergy 2" does not work
- Global initFE (int icalc, NOsh *nosh, FEMparm *feparm, PBEparm *pbeparm, Vpbe *pbe[NOSH_MAXCALC], Valist *alist[NOSH_MAXMOL], Vfetk *fetk[NOSH_MAXCALC])
THIS FUNCTION IS HARD-CODED TO SOLVE LRPBE
THIS FUNCTION IS HARD-CODED TO SOLVE LRPBE
- Class sVpmgp
- Value ipcon does not currently allow for preconditioning in PMG
- Global Vacc_fastMolAcc (Vacc *thee, double center[VAPBS_DIM], double radius)
- This routine has a slight bug which can generate very small internal regions of high dielectric (thanks to John Mongan and Jess Swanson for finding this)
- Global Vacc_molAcc (Vacc *thee, double center[VAPBS_DIM], double radius)
- This routine has a slight bug which can generate very small internal regions of high dielectric (thanks to John Mongan and Jess Swanson for finding this)
- Global Vfetk_dumpLocalVar ()
- This function is not thread-safe
- Global Vfetk_externalUpdateFunction (SS **simps, int num)
- This function is not thread-safe.
- Global Vfetk_fillArray (Vfetk *thee, Bvec *vec, Vdata_Type type)
- Several values of type are not implemented
- Global Vfetk_PDE_ctor (Vfetk *fetk)
- Not thread-safe
- Global Vfetk_PDE_ctor2 (PDE *thee, Vfetk *fetk)
- Not thread-safe
- Global Vfetk_PDE_delta (PDE *thee, int type, int chart, double txq[], void *user, double F[])
- This function is not thread-safe
- Global Vfetk_PDE_DFu_wv (PDE *thee, int key, double W[], double dW[][VAPBS_DIM], double V[], double dV[][VAPBS_DIM])
- This function is not thread-safe
- Global Vfetk_PDE_Fu (PDE *thee, int key, double F[])
This function is not thread-safe
This function is not implemented (sets error to zero)
- Global Vfetk_PDE_Fu_v (PDE *thee, int key, double V[], double dV[][VAPBS_DIM])
- This function is not thread-safe
- Global Vfetk_PDE_initElement (PDE *thee, int elementType, int chart, double tvx[][VAPBS_DIM], void *data)
- This function is not thread-safe
- Global Vfetk_PDE_initFace (PDE *thee, int faceType, int chart, double tnvec[])
- This function is not thread-safe
- Global Vfetk_PDE_initPoint (PDE *thee, int pointType, int chart, double txq[], double tU[], double tdU[][VAPBS_DIM])
This function is not thread-safe
This function uses pre-defined boudnary definitions for the molecular surface.
- Global Vfetk_PDE_Ju (PDE *thee, int key)
- This function is not thread-safe.
- Global Vfetk_PDE_markSimplex (int dim, int dimII, int simplexType, int faceType[VAPBS_NVS], int vertexType[VAPBS_NVS], int chart[], double vx[][VAPBS_DIM], void *simplex)
- This function is not thread-safe
- Global Vfetk_PDE_u_D (PDE *thee, int type, int chart, double txq[], double F[])
This function is hard-coded to call only multiple-sphere Debye-Hü functions.
This function is not thread-safe.
- Global Vfetk_PDE_u_T (PDE *thee, int type, int chart, double txq[], double F[])
- This function is not thread-safe.
- Global Vfetk_write (Vfetk *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, Bvec *vec, Vdata_Format format)
- Some values of format are not implemented
- Global Vgreen_helmholtz (Vgreen *thee, int npos, double *x, double *y, double *z, double *val, double kappa)
- Not implemented yet
- Global Vgreen_helmholtzD (Vgreen *thee, int npos, double *x, double *y, double *z, double *gradx, double *grady, double *gradz, double kappa)
- Not implemented yet
- Global Vgrid_writeUHBD (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, char *title, double *pvec)
- This routine does not respect partition information
- Global Vpackmg (int *iparm, double *rparm, int *nrwk, int *niwk, int *nx, int *ny, int *nz, int *nlev, int *nu1, int *nu2, int *mgkey, int *itmax, int *istop, int *ipcon, int *nonlin, int *mgsmoo, int *mgprol, int *mgcoar, int *mgsolv, int *mgdisc, int *iinfo, double *errtol, int *ipkey, double *omegal, double *omegan, int *irite, int *iperf)
- Can this path variable be replaced with a Vio socket?
- Global Vpbe_ctor2 (Vpbe *thee, Valist *alist, int ionNum, double *ionConc, double *ionRadii, double *ionQ, double T, double soluteDiel, double solventDiel, double solventRadius, int focusFlag, double sdens, double z_mem, double L, double membraneDiel, double V)
- The focusing flag is currently not used!!
- Global Vpee_markRefine (Vpee *thee, AM *am, int level, int akey, int rcol, double etol, int bkey)
- This function is no longer up-to-date with FEtk and may not function properly
- Global Vpmg_fillco (Vpmg *thee, Vsurf_Meth surfMeth, double splineWin, Vchrg_Meth chargeMeth, int useDielXMap, Vgrid *dielXMap, int useDielYMap, Vgrid *dielYMap, int useDielZMap, Vgrid *dielZMap, int useKappaMap, Vgrid *kappaMap, int usePotMap, Vgrid *potMap, int useChargeMap, Vgrid *chargeMap)
- useDielMap could only be passed once, not three times, to this function - why not just once? that's what the call in routines.c ends up doing - just passing useDielMap three times. - P. Ellis 11/3/11
- Global Vpmg_printColComp (Vpmg *thee, char path[72], char title[72], char mxtype[3], int flag)
- Can this path variable be replaced with a Vio socket?