68 #include "maloc/maloc.h" 76 #define CHR_MAXLEN 1000 77 #define PBAMPARM_MAXWRITE 15 78 #define PBAMPARM_MAXMOL 150 145 char grid2Dname[PBAMPARM_MAXWRITE][
CHR_MAXLEN];
147 double grid2Dloc[PBAMPARM_MAXWRITE];
166 double transDiff[PBAMPARM_MAXMOL];
167 double rotDiff[PBAMPARM_MAXMOL];
173 int termnu[PBAMPARM_MAXWRITE][1];
174 double termVal[PBAMPARM_MAXWRITE];
176 double conpad[PBAMPARM_MAXWRITE];
180 int xyzct[PBAMPARM_MAXMOL];
181 char xyzfil[PBAMPARM_MAXMOL][PBAMPARM_MAXWRITE][
CHR_MAXLEN];
VPRIVATE Vrc_Codes PBAMparm_parseGrid2D(PBAMparm *thee, Vio *sock)
Find 2D grid filename and save it.
VPRIVATE Vrc_Codes PBAMparm_parse3Dmap(PBAMparm *thee, Vio *sock)
Find 3D map filename and save it.
#define CHR_MAXLEN
Number of things that can be written out in a single calculation.
VPRIVATE Vrc_Codes PBAMparm_parseRandorient(PBAMparm *thee, Vio *sock)
Find randomorientation flag and save it as a boolean.
VPRIVATE Vrc_Codes PBAMparm_parseDiff(PBAMparm *thee, Vio *sock)
Find diffusion coeffs for each molecule and save them.
Parameter structure for PBAM-specific variables from input files.
VPRIVATE Vrc_Codes PBAMparm_parseDX(PBAMparm *thee, Vio *sock)
Find DX filename and save it.
VPRIVATE Vrc_Codes PBAMparm_parseRunName(PBAMparm *thee, Vio *sock)
Find runName and save it as a structure variable.
VEXTERNC void PBAMparm_dtor(PBAMparm **thee)
Object destructor.
VPRIVATE Vrc_Codes PBAMparm_parseRunType(PBAMparm *thee, Vio *sock)
Find runType and save it as a structure variable.
ePBAMparm_CalcType
Calculation type.
enum ePBAMparm_CalcType PBAMparm_CalcType
Declare PBAMparm_CalcType type.
VEXTERNC void PBAMparm_copy(PBAMparm *thee, PBAMparm *parm)
copy PBAMparm object int thee.
VPRIVATE Vrc_Codes PBAMparm_parseSalt(PBAMparm *thee, Vio *sock)
Find salt conc and save it as a structure variable.
VEXTERNC Vrc_Codes PBAMparm_ctor2(PBAMparm *thee, PBAMparm_CalcType type)
FORTRAN stub to construct PBAMparm object ?????????!!!!!!!
Contains declarations for class Vstring.
VPRIVATE Vrc_Codes PBAMparm_parseTermcombine(PBAMparm *thee, Vio *sock)
Find Termination logic and save it.
VPRIVATE Vrc_Codes PBAMparm_parsePBCS(PBAMparm *thee, Vio *sock)
Find PBC flag and save the type and the boxlength.
VEXTERNC void PBAMparm_dtor2(PBAMparm *thee)
FORTRAN stub for object destructor ?????????!!!!!!!!!!!!
Contains generic macro definitions for APBS.
VEXTERNC Vrc_Codes PBAMparm_parseToken(PBAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse an MG keyword from an input file.
VPRIVATE Vrc_Codes PBAMparm_parseUnits(PBAMparm *thee, Vio *sock)
Find units flag and save units.
VEXTERNC PBAMparm * PBAMparm_ctor(PBAMparm_CalcType type)
Construct PBAMparm object.
VPRIVATE Vrc_Codes PBAMparm_parseGridPts(PBAMparm *thee, Vio *sock)
Find Grid points and save them.
VEXTERNC Vrc_Codes PBAMparm_check(PBAMparm *thee)
Consistency check for parameter values stored in object.
VPRIVATE Vrc_Codes PBAMparm_parseXYZ(PBAMparm *thee, Vio *sock)
Find xyz files for each molecule for each traj and save them.
struct sPBAMparm PBAMparm
Parameter structure for PBAM-specific variables from input files.