APBS 3.0.0
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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
84
90
100
106
116
122
123
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.