APBS 3.0.0
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pbsamparm.h
Go to the documentation of this file.
1
64#ifndef _PBSAMPARM_H_
65#define _PBSAMPARM_H_
66
67/* Generic header files */
68#include "maloc/maloc.h"
69
70#include "generic/vhal.h"
71#include "generic/vstring.h"
72
76#define CHR_MAXLEN 1000
77#define PBSAMPARM_MAXWRITE 15
78#define PBSAMPARM_MAXMOL 150
79
85 //other methods disabled for now only auto currently implemented.
86 //PBSAMCT_MANUAL=0, /**< PBSAM-manual */
88 //PBSAMCT_NONE=2 /**< not defined */
89};
90
96
105typedef struct sPBSAMparm {
106
108 int parsed;
110 /* The only parms in addition to PBAM would be MSMS
111 IMAT and Selfpol */
112 int settolsp;
113 double tolsp;
114
115 int setmsms;
116 double probe_radius;
117 double density;
118
119 int setsurf;
120 int surfct;
121 char surffil[PBSAMPARM_MAXMOL][CHR_MAXLEN];
122
123 int setimat;
124 int imatct;
125 char imatfil[PBSAMPARM_MAXMOL][CHR_MAXLEN];
126
127 int setexp;
128 int expct;
129 char expfil[PBSAMPARM_MAXMOL][CHR_MAXLEN];
130
132
140
148VEXTERNC Vrc_Codes PBSAMparm_ctor2(PBSAMparm *thee, PBSAMparm_CalcType type);
149
155VEXTERNC void PBSAMparm_dtor(PBSAMparm **thee);
156
162VEXTERNC void PBSAMparm_dtor2(PBSAMparm *thee);
163
170VEXTERNC Vrc_Codes PBSAMparm_check(PBSAMparm *thee);
171
181VEXTERNC Vrc_Codes PBSAMparm_parseToken(PBSAMparm *thee, char tok[VMAX_BUFSIZE],
182 Vio *sock);
190VEXTERNC void PBSAMparm_copy(PBSAMparm *thee, PBSAMparm *parm);
191
199VPRIVATE Vrc_Codes PBSAMparm_parseTolsp(PBSAMparm *thee, Vio *sock);
200
208VPRIVATE Vrc_Codes PBSAMparm_parseSurf(PBSAMparm *thee, Vio *sock);
209
217VPRIVATE Vrc_Codes PBSAMparm_parseImat(PBSAMparm *thee, Vio *sock);
218
226VPRIVATE Vrc_Codes PBSAMparm_parseExp(PBSAMparm *thee, Vio *sock);
227
235VPRIVATE Vrc_Codes PBSAMparm_parseMSMS(PBSAMparm *thee, Vio *sock);
236
237#endif
238
VEXTERNC void PBSAMparm_copy(PBSAMparm *thee, PBSAMparm *parm)
copy PBSAMparm object int thee.
Definition pbsamparm.c:135
struct sPBSAMparm PBSAMparm
Parameter structure for PBSAM-specific variables from input files.
VPRIVATE Vrc_Codes PBSAMparm_parseSurf(PBSAMparm *thee, Vio *sock)
Find vertex files for each molecule and save them.
Definition pbsamparm.c:166
VPRIVATE Vrc_Codes PBSAMparm_parseMSMS(PBSAMparm *thee, Vio *sock)
Find msms flag for if MSMS is to be run.
Definition pbsamparm.c:182
VEXTERNC void PBSAMparm_dtor(PBSAMparm **thee)
Object destructor.
Definition pbsamparm.c:100
VEXTERNC Vrc_Codes PBSAMparm_check(PBSAMparm *thee)
Consistency check for parameter values stored in object.
Definition pbsamparm.c:110
VPRIVATE Vrc_Codes PBSAMparm_parseExp(PBSAMparm *thee, Vio *sock)
Find expansion files for each molecule and save them.
Definition pbsamparm.c:218
#define CHR_MAXLEN
Number of things that can be written out in a single calculation.
Definition pbsamparm.h:76
VPRIVATE Vrc_Codes PBSAMparm_parseTolsp(PBSAMparm *thee, Vio *sock)
Find sphere tolerance for coarse-graining.
Definition pbsamparm.c:232
VEXTERNC void PBSAMparm_dtor2(PBSAMparm *thee)
FORTRAN stub for object destructor ?????????!!!!!!!!!!!!
Definition pbsamparm.c:108
VEXTERNC Vrc_Codes PBSAMparm_ctor2(PBSAMparm *thee, PBSAMparm_CalcType type)
FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!
Definition pbsamparm.c:77
enum ePBSAMparm_CalcType PBSAMparm_CalcType
Declare PBSAMparm_CalcType type.
Definition pbsamparm.h:95
VEXTERNC PBSAMparm * PBSAMparm_ctor(PBSAMparm_CalcType type)
Construct PBSAMparm object.
Definition pbsamparm.c:66
ePBSAMparm_CalcType
Calculation type.
Definition pbsamparm.h:84
VEXTERNC Vrc_Codes PBSAMparm_parseToken(PBSAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse an MG keyword from an input file.
Definition pbsamparm.c:252
VPRIVATE Vrc_Codes PBSAMparm_parseImat(PBSAMparm *thee, Vio *sock)
Find IMAT files for each molecule and save them.
Definition pbsamparm.c:203
@ PBSAMCT_AUTO
Definition pbsamparm.h:87
Parameter structure for PBSAM-specific variables from input files.
Definition pbsamparm.h:105
PBSAMparm_CalcType type
Definition pbsamparm.h:107
Contains generic macro definitions for APBS.
Contains declarations for class Vstring.