APBS 3.0.0
apolparm.h
1
63#ifndef _APOLPARM_H_
64#define _APOLPARM_H_
65
66/* Generic header files */
67#include "apbscfg.h"
68
69#include "maloc/maloc.h"
70
71#include "generic/vhal.h"
72#include "generic/vstring.h"
73#include "generic/vparam.h"
74
82 ACE_COMPS=2
83};
84
90
98 ACF_COMPS=2
99};
100
106
114 ACD_ERROR=2
116
122
123
129struct sAPOLparm {
130
131 int parsed;
133 double grid[3];
136 int molid;
139 double bconc;
142 double sdens;
145 double dpos;
148 double press;
154 double srad;
157 double swin;
160 double temp;
163 double gamma;
173 double watsigma;
174 double watepsilon;
175 double sasa;
176 double sav;
177 double wcaEnergy;
178 double totForce[3];
180 int setwat;
182};
183
188typedef struct sAPOLparm APOLparm;
189
190/* ///////////////////////////////////////////////////////////////////////////
191// Class NOsh: Non-inlineable methods (nosh.c)
193
199VEXTERNC APOLparm* APOLparm_ctor();
200
207VEXTERNC Vrc_Codes APOLparm_ctor2(APOLparm *thee);
208
214VEXTERNC void APOLparm_dtor(APOLparm **thee);
215
221VEXTERNC void APOLparm_dtor2(APOLparm *thee);
222
230VEXTERNC Vrc_Codes APOLparm_check(APOLparm *thee);
231
238VEXTERNC void APOLparm_copy(APOLparm *thee, APOLparm *source);
239
250VEXTERNC Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE],
251 Vio *sock);
252
253#endif
254
eAPOLparm_calcForce
Define force calculation enumeration.
Definition: apolparm.h:95
enum eAPOLparm_calcForce APOLparm_calcForce
Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
Definition: apolparm.h:105
enum eAPOLparm_calcEnergy APOLparm_calcEnergy
Define eAPOLparm_calcEnergy enumeration as APOLparm_calcEnergy.
Definition: apolparm.h:89
enum eAPOLparm_doCalc APOLparm_doCalc
Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
Definition: apolparm.h:121
eAPOLparm_calcEnergy
Define energy calculation enumeration.
Definition: apolparm.h:79
eAPOLparm_doCalc
Define force calculation enumeration.
Definition: apolparm.h:111
@ ACF_NO
Definition: apolparm.h:96
@ ACF_COMPS
Definition: apolparm.h:98
@ ACF_TOTAL
Definition: apolparm.h:97
@ ACE_NO
Definition: apolparm.h:80
@ ACE_TOTAL
Definition: apolparm.h:81
@ ACE_COMPS
Definition: apolparm.h:82
@ ACD_NO
Definition: apolparm.h:112
@ ACD_ERROR
Definition: apolparm.h:114
@ ACD_YES
Definition: apolparm.h:113
enum eVsurf_Meth Vsurf_Meth
Declaration of the Vsurf_Meth type as the Vsurf_Meth enum.
Definition: vhal.h:133
Parameter structure for APOL-specific variables from input files.
Definition: apolparm.h:129
APOLparm_calcEnergy calcenergy
Definition: apolparm.h:167
int setsrad
Definition: apolparm.h:155
double press
Definition: apolparm.h:148
APOLparm_calcForce calcforce
Definition: apolparm.h:170
int setgamma
Definition: apolparm.h:165
int setdpos
Definition: apolparm.h:146
int setcalcforce
Definition: apolparm.h:171
int setbconc
Definition: apolparm.h:140
int parsed
Definition: apolparm.h:131
int setpress
Definition: apolparm.h:149
double grid[3]
Definition: apolparm.h:133
int setwat
Definition: apolparm.h:180
double totForce[3]
Definition: apolparm.h:178
int setmolid
Definition: apolparm.h:137
int setswin
Definition: apolparm.h:158
double dpos
Definition: apolparm.h:145
double watepsilon
Definition: apolparm.h:174
double swin
Definition: apolparm.h:157
int settemp
Definition: apolparm.h:161
double gamma
Definition: apolparm.h:163
double sdens
Definition: apolparm.h:142
int setgrid
Definition: apolparm.h:134
int setsrfm
Definition: apolparm.h:152
int setsdens
Definition: apolparm.h:143
double sav
Definition: apolparm.h:176
double temp
Definition: apolparm.h:160
Vsurf_Meth srfm
Definition: apolparm.h:151
double bconc
Definition: apolparm.h:139
double wcaEnergy
Definition: apolparm.h:177
double watsigma
Definition: apolparm.h:173
int molid
Definition: apolparm.h:136
double srad
Definition: apolparm.h:154
double sasa
Definition: apolparm.h:175
int setcalcenergy
Definition: apolparm.h:168
Contains generic macro definitions for APBS.
Contains declarations for class Vparam.
Contains declarations for class Vstring.