APBS  1.4.1
mypdec.h
1 
50 #ifndef _MYPDE_H_
51 #define _MYPDE_H_
52 
53 #include "math.h"
54 
55 #include "apbscfg.h"
56 
57 #include "maloc/maloc.h"
58 
59 #include "generic/vhal.h"
60 #include "pmgc/mypdec.h"
61 
62 #define MAXIONS 50
63 #define MAXPOLY 50
64 #define ZSMALL 1.0e-20
65 #define ZLARGE 1.0e20
66 #define SINH_MIN -85.0
67 #define SINH_MAX 85.0
68 
70 double v1, v2, v3, conc1, conc2, conc3, vol, relSize;
71 int nion;
72 double charge[MAXIONS];
73 double sconc[MAXIONS];
74 
75 #define Na 6.022045000e-04
76 
84 VEXTERNC void Vmypdefinitlpbe(
85  int *tnion,
86  double *tcharge,
87  double *tsconc
91  );
92 
93 
94 
102 VEXTERNC void Vmypdefinitnpbe(
103  int *tnion,
104  double *tcharge,
105  double *tsconc
109  );
110 
111 
112 
120 VEXTERNC void Vmypdefinitsmpbe(
121  int *tnion,
122  double *tcharge,
123  double *tsconc,
127  double *smvolume,
128  double *smsize
129  );
130 
131 
132 
139 VEXTERNC void Vc_vec(
140  double *coef,
141  double *uin,
142  double *uout,
143  int *nx,
144  int *ny,
145  int *nz,
146  int *ipkey
147  );
148 
149 
150 
157 VEXTERNC void Vdc_vec(
158  double *coef,
159  double *uin,
160  double *uout,
161  int *nx,
162  int *ny,
163  int *nz,
164  int *ipkey
165  );
166 
167 VEXTERNC void Vdc_vecpmg(
168  double *coef,
169  double *uin,
170  double *uout,
171  int *nx,
172  int *ny,
173  int *nz,
174  int *ipkey
175  );
176 
177 VEXTERNC void Vdc_vecsmpbe(
178  double *coef,
179  double *uin,
180  double *uout,
181  int *nx,
182  int *ny,
183  int *nz,
184  int *ipkey
185  );
186 
187 
188 
195 VEXTERNC void Vc_vecpmg(
196  double *coef,
197  double *uin,
198  double *uout,
199  int *nx,
200  int *ny,
201  int *nz,
202  int *ipkey
203  );
204 
205 
206 
213 VEXTERNC void Vc_vecsmpbe(
214  double *coef,
215  double *uin,
216  double *uout,
217  int *nx,
218  int *ny,
219  int *nz,
220  int *ipkey
221  );
222 
223 #endif /* _MYPDE_H_ */
VEXTERNC void Vmypdefinitnpbe(int *tnion, double *tcharge, double *tsconc)
Set up the ionic species to be used in later calculations. This must be called before any other of th...
Definition: mypdec.c:70
int ipkey
Definition: vpmgp.h:109
VEXTERNC void Vc_vecpmg(double *coef, double *uin, double *uout, int *nx, int *ny, int *nz, int *ipkey)
Define the nonlinearity (vector version)
Definition: mypdec.c:128
VEXTERNC void Vc_vec(double *coef, double *uin, double *uout, int *nx, int *ny, int *nz, int *ipkey)
Define the nonlinearity (vector version)
Definition: mypdec.c:116
VEXTERNC void Vdc_vec(double *coef, double *uin, double *uout, int *nx, int *ny, int *nz, int *ipkey)
Define the derivative of the nonlinearity (vector version)
Definition: mypdec.c:336
VEXTERNC void Vc_vecsmpbe(double *coef, double *uin, double *uout, int *nx, int *ny, int *nz, int *ipkey)
Define the nonlinearity (vector version)
Definition: mypdec.c:208
#define MAXIONS
Specifies the PDE definition for PMG to solve.
Definition: mypdec.h:62
Contains generic macro definitions for APBS.
int ny
Definition: vpmgp.h:84
int nx
Definition: vpmgp.h:83
VPUBLIC void Vmypdefinitlpbe(int *tnion, double *tcharge, double *tsconc)
Set up the ionic species to be used in later calculations. This must be called before any other of th...
Definition: mypdec.c:52
VEXTERNC void Vmypdefinitsmpbe(int *tnion, double *tcharge, double *tsconc, double *smvolume, double *smsize)
Set up the ionic species to be used in later calculations. This must be called before any other of th...
Definition: mypdec.c:88
int nz
Definition: vpmgp.h:85