APBS  1.4.1
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 
80  ACE_NO=0,
83 };
84 
90 
96  ACF_NO=0,
99 };
100 
106 
112  ACD_NO=0,
115 };
116 
122 
123 
129 struct sAPOLparm {
130 
131  int parsed;
133  double grid[3];
134  int setgrid;
136  int molid;
137  int setmolid;
139  double bconc;
140  int setbconc;
142  double sdens;
143  int setsdens;
145  double dpos;
146  int setdpos;
148  double press;
149  int setpress;
152  int setsrfm;
154  double srad;
155  int setsrad;
157  double swin;
158  int setswin;
160  double temp;
161  int settemp;
163  double gamma;
165  int setgamma;
173  double watsigma;
174  double watepsilon;
175  double sasa;
176  double sav;
177  double wcaEnergy;
178  double totForce[3];
180  int setwat;
182 };
183 
188 typedef struct sAPOLparm APOLparm;
189 
190 /* ///////////////////////////////////////////////////////////////////////////
191 // Class NOsh: Non-inlineable methods (nosh.c)
193 
199 VEXTERNC APOLparm* APOLparm_ctor();
200 
207 VEXTERNC Vrc_Codes APOLparm_ctor2(APOLparm *thee);
208 
214 VEXTERNC void APOLparm_dtor(APOLparm **thee);
215 
221 VEXTERNC void APOLparm_dtor2(APOLparm *thee);
222 
230 VEXTERNC Vrc_Codes APOLparm_check(APOLparm *thee);
231 
238 VEXTERNC void APOLparm_copy(APOLparm *thee, APOLparm *source);
239 
250 VEXTERNC Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE],
251  Vio *sock);
252 
253 #endif
254 
double sav
Definition: apolparm.h:176
int setsrfm
Definition: apolparm.h:152
eAPOLparm_doCalc
Define force calculation enumeration.
Definition: apolparm.h:111
double bconc
Definition: apolparm.h:139
enum eVsurf_Meth Vsurf_Meth
Declaration of the Vsurf_Meth type as the Vsurf_Meth enum.
Definition: vhal.h:135
enum eAPOLparm_calcForce APOLparm_calcForce
Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
Definition: apolparm.h:105
double temp
Definition: apolparm.h:160
int setpress
Definition: apolparm.h:149
double sdens
Definition: apolparm.h:142
int molid
Definition: apolparm.h:136
double srad
Definition: apolparm.h:154
eAPOLparm_calcEnergy
Define energy calculation enumeration.
Definition: apolparm.h:79
int setsdens
Definition: apolparm.h:143
int setcalcforce
Definition: apolparm.h:171
double totForce[3]
Definition: apolparm.h:178
APOLparm_calcForce calcforce
Definition: apolparm.h:170
int setgrid
Definition: apolparm.h:134
double press
Definition: apolparm.h:148
int setbconc
Definition: apolparm.h:140
int setcalcenergy
Definition: apolparm.h:168
Contains declarations for class Vparam.
double dpos
Definition: apolparm.h:145
Vsurf_Meth srfm
Definition: apolparm.h:151
int setmolid
Definition: apolparm.h:137
APOLparm_calcEnergy calcenergy
Definition: apolparm.h:167
int setgamma
Definition: apolparm.h:165
Contains declarations for class Vstring.
enum eAPOLparm_doCalc APOLparm_doCalc
Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
Definition: apolparm.h:121
eAPOLparm_calcForce
Define force calculation enumeration.
Definition: apolparm.h:95
double gamma
Definition: apolparm.h:163
int setsrad
Definition: apolparm.h:155
double grid[3]
Definition: apolparm.h:133
int setwat
Definition: apolparm.h:180
int settemp
Definition: apolparm.h:161
Contains generic macro definitions for APBS.
double swin
Definition: apolparm.h:157
double sasa
Definition: apolparm.h:175
double watepsilon
Definition: apolparm.h:174
int setswin
Definition: apolparm.h:158
enum eAPOLparm_calcEnergy APOLparm_calcEnergy
Define eAPOLparm_calcEnergy enumeration as APOLparm_calcEnergy.
Definition: apolparm.h:89
int setdpos
Definition: apolparm.h:146
double watsigma
Definition: apolparm.h:173
int parsed
Definition: apolparm.h:131
double wcaEnergy
Definition: apolparm.h:177
Parameter structure for APOL-specific variables from input files.
Definition: apolparm.h:129