68 #include "maloc/maloc.h" 76 #define CHR_MAXLEN 1000 77 #define PBSAMPARM_MAXWRITE 15 78 #define PBSAMPARM_MAXMOL 150 enum ePBSAMparm_CalcType PBSAMparm_CalcType
Declare PBSAMparm_CalcType type.
VEXTERNC Vrc_Codes PBSAMparm_check(PBSAMparm *thee)
Consistency check for parameter values stored in object.
VEXTERNC void PBSAMparm_dtor(PBSAMparm **thee)
Object destructor.
VPRIVATE Vrc_Codes PBSAMparm_parseTolsp(PBSAMparm *thee, Vio *sock)
Find sphere tolerance for coarse-graining.
VEXTERNC void PBSAMparm_copy(PBSAMparm *thee, PBSAMparm *parm)
copy PBSAMparm object int thee.
#define CHR_MAXLEN
Number of things that can be written out in a single calculation.
VPRIVATE Vrc_Codes PBSAMparm_parseExp(PBSAMparm *thee, Vio *sock)
Find expansion files for each molecule and save them.
struct sPBSAMparm PBSAMparm
Parameter structure for PBSAM-specific variables from input files.
Parameter structure for PBSAM-specific variables from input files.
VEXTERNC Vrc_Codes PBSAMparm_parseToken(PBSAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse an MG keyword from an input file.
Contains declarations for class Vstring.
ePBSAMparm_CalcType
Calculation type.
Contains generic macro definitions for APBS.
VEXTERNC Vrc_Codes PBSAMparm_ctor2(PBSAMparm *thee, PBSAMparm_CalcType type)
FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!
VEXTERNC void PBSAMparm_dtor2(PBSAMparm *thee)
FORTRAN stub for object destructor ?????????!!!!!!!!!!!!
VPRIVATE Vrc_Codes PBSAMparm_parseImat(PBSAMparm *thee, Vio *sock)
Find IMAT files for each molecule and save them.
VPRIVATE Vrc_Codes PBSAMparm_parseSurf(PBSAMparm *thee, Vio *sock)
Find vertex files for each molecule and save them.
VPRIVATE Vrc_Codes PBSAMparm_parseMSMS(PBSAMparm *thee, Vio *sock)
Find msms flag for if MSMS is to be run.
VEXTERNC PBSAMparm * PBSAMparm_ctor(PBSAMparm_CalcType type)
Construct PBSAMparm object.