APBS  1.5
pbsamparm.h
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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 
105 typedef 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 
131 } PBSAMparm;
132 
140 
148 VEXTERNC Vrc_Codes PBSAMparm_ctor2(PBSAMparm *thee, PBSAMparm_CalcType type);
149 
155 VEXTERNC void PBSAMparm_dtor(PBSAMparm **thee);
156 
162 VEXTERNC void PBSAMparm_dtor2(PBSAMparm *thee);
163 
170 VEXTERNC Vrc_Codes PBSAMparm_check(PBSAMparm *thee);
171 
181 VEXTERNC Vrc_Codes PBSAMparm_parseToken(PBSAMparm *thee, char tok[VMAX_BUFSIZE],
182  Vio *sock);
190 VEXTERNC void PBSAMparm_copy(PBSAMparm *thee, PBSAMparm *parm);
191 
199 VPRIVATE Vrc_Codes PBSAMparm_parseTolsp(PBSAMparm *thee, Vio *sock);
200 
208 VPRIVATE Vrc_Codes PBSAMparm_parseSurf(PBSAMparm *thee, Vio *sock);
209 
217 VPRIVATE Vrc_Codes PBSAMparm_parseImat(PBSAMparm *thee, Vio *sock);
218 
226 VPRIVATE Vrc_Codes PBSAMparm_parseExp(PBSAMparm *thee, Vio *sock);
227 
235 VPRIVATE Vrc_Codes PBSAMparm_parseMSMS(PBSAMparm *thee, Vio *sock);
236 
237 #endif
238 
enum ePBSAMparm_CalcType PBSAMparm_CalcType
Declare PBSAMparm_CalcType type.
Definition: pbsamparm.h:95
VEXTERNC Vrc_Codes PBSAMparm_check(PBSAMparm *thee)
Consistency check for parameter values stored in object.
Definition: pbsamparm.c:110
VEXTERNC void PBSAMparm_dtor(PBSAMparm **thee)
Object destructor.
Definition: pbsamparm.c:100
VPRIVATE Vrc_Codes PBSAMparm_parseTolsp(PBSAMparm *thee, Vio *sock)
Find sphere tolerance for coarse-graining.
Definition: pbsamparm.c:216
VEXTERNC void PBSAMparm_copy(PBSAMparm *thee, PBSAMparm *parm)
copy PBSAMparm object int thee.
Definition: pbsamparm.c:135
#define CHR_MAXLEN
Number of things that can be written out in a single calculation.
Definition: pbsamparm.h:76
VPRIVATE Vrc_Codes PBSAMparm_parseExp(PBSAMparm *thee, Vio *sock)
Find expansion files for each molecule and save them.
Definition: pbsamparm.c:202
struct sPBSAMparm PBSAMparm
Parameter structure for PBSAM-specific variables from input files.
Parameter structure for PBSAM-specific variables from input files.
Definition: pbsamparm.h:105
VEXTERNC Vrc_Codes PBSAMparm_parseToken(PBSAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse an MG keyword from an input file.
Definition: pbsamparm.c:236
Contains declarations for class Vstring.
ePBSAMparm_CalcType
Calculation type.
Definition: pbsamparm.h:84
Contains generic macro definitions for APBS.
PBSAMparm_CalcType type
Definition: pbsamparm.h:107
int parsed
Definition: pbsamparm.h:108
VEXTERNC Vrc_Codes PBSAMparm_ctor2(PBSAMparm *thee, PBSAMparm_CalcType type)
FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!
Definition: pbsamparm.c:77
VEXTERNC void PBSAMparm_dtor2(PBSAMparm *thee)
FORTRAN stub for object destructor ?????????!!!!!!!!!!!!
Definition: pbsamparm.c:108
VPRIVATE Vrc_Codes PBSAMparm_parseImat(PBSAMparm *thee, Vio *sock)
Find IMAT files for each molecule and save them.
Definition: pbsamparm.c:187
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 PBSAMparm * PBSAMparm_ctor(PBSAMparm_CalcType type)
Construct PBSAMparm object.
Definition: pbsamparm.c:66