APBS 3.0.0
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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
70double v1, v2, v3, conc1, conc2, conc3, vol, relSize;
71int nion;
72double charge[MAXIONS];
73double sconc[MAXIONS];
74
75#define Na 6.022045000e-04
76
84VEXTERNC void Vmypdefinitlpbe(
85 int *tnion,
86 double *tcharge,
87 double *tsconc
91 );
92
93
94
102VEXTERNC void Vmypdefinitnpbe(
103 int *tnion,
104 double *tcharge,
105 double *tsconc
109 );
110
111
112
120VEXTERNC void Vmypdefinitsmpbe(
121 int *tnion,
122 double *tcharge,
123 double *tsconc,
127 double *smvolume,
128 double *smsize
129 );
130
131
132
139VEXTERNC 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
157VEXTERNC 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
167VEXTERNC 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
177VEXTERNC 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
195VEXTERNC 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
213VEXTERNC 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:75
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:57
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:213
#define MAXIONS
Specifies the PDE definition for PMG to solve.
Definition mypdec.h:62
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:341
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:121
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:133
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:93
Contains generic macro definitions for APBS.