#include <hasurface.h>
Inheritance diagram for HaSurface:
Public Member Functions | |
| virtual void | clear () |
| bool | calc_isosurf (HaField3D *field, float iso_level) |
| Calculate isosurface. | |
| int | CalcMolSurf (int surf_type, float solv_rad, HaMat_float &cnt_crd, HaVec_float &cnt_rad) |
| Create Molecular surface. | |
| int | GetNumTr () |
| Get number of triangles. | |
| int | GetNumVerts () const |
| Get the number of vertices in the surface. | |
| virtual int | SetNumVerts (const int new_num_verts) |
| Set the number of verticies. | |
| bool | Print_info (ostream &sout, const int level) const |
| dump information about the surface | |
Static Public Member Functions | |
| void | main_march (float *ptGRID, int NC, int NR, int NL, int LOWLEV, float GLEV, float ARX, float ARY, float ARZ, int NVERTS, float *VX, float *VY, float *VZ, float *NX, float *NY, float *NZ, int NPTS, int *VPTS, int *IVERT, int *IPTS, int *IPOLY, int *ITRI) |
Public Attributes | |
| int | valid |
| valid/initialized surface flag | |
| float | isolevel |
| the isolevel of the surface | |
| HaMat_float | verts |
| array of vertices coordinates | |
| HaMat_float | norms |
| array of normals | |
| HaMat_int | tr_indx |
| indexes of verticies of triangles (O-based) | |
| HaVec_ptr | sph |
| Array of pointers to centers of spheres used to identify tesserae. | |
| HaVec_double | srad |
| Radii of spheres. | |
| HaVec_short | flag_sph |
| indicator to show if spheres are allocated externally or other prop | |
| Vec3D_arr | tess |
| array of tesserae | |
| HaVec_double | tsurf |
| surface area of tesserae | |
| HaVec_short | itsph |
| index of a sphere tesserae belongs to | |
| HaVec_short | itsph_r |
| index of a real sphere tesserae assigned to | |
Static Public Attributes | |
| float | rmin_axx_sph = 0.2/BOHR_TO_ANG |
| minimal radius of axxiliary spheres to build excluded solvent surface (smaller the better) | |
| float | overlap_axx_sph = (float) 0.95 |
| overlapping factor (from 0 to 1) larger the better def = 0.8 | |
| int | ndiv_sph = 3 |
| level of subdivision of the original triangles (from 1 to 5) forming sphere surface | |
| Vec3D_arr | vrt_std |
| verticies of main triangles for a standard triangulation of a sphere | |
| Vec3D_arr | tcnt_std |
| positions of centers of spherical triangles for a triangulation of a sphere (for ndiv_sph) | |
1.3.6