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tprplugin.h File Reference

Go to the source code of this file.

Compounds
struct	t_ftupd
struct	tprdata
Defines
#define	asize(a)   ((int)(sizeof(a)/sizeof((a)[0])))
#define	NFTUPD   asize(ftupd)
Enumerations
enum	{   egcTC, egcENER, egcACC, egcFREEZE,   egcUser1, egcUser2, egcVCM, egcCompressedX,   egcORFIT, egcQMMM, egcNR }
enum	{   F_BONDS, F_G96BONDS, F_MORSE, F_CUBICBONDS,   F_CONNBONDS, F_HARMONIC, F_FENEBONDS, F_TABBONDS,   F_TABBONDSNC, F_RESTRBONDS, F_ANGLES, F_G96ANGLES,   F_RESTRANGLES, F_LINEAR_ANGLES, F_CROSS_BOND_BONDS, F_CROSS_BOND_ANGLES,   F_UREY_BRADLEY, F_QUARTIC_ANGLES, F_TABANGLES, F_PDIHS,   F_RBDIHS, F_RESTRDIHS, F_CBTDIHS, F_FOURDIHS,   F_IDIHS, F_PIDIHS, F_TABDIHS, F_CMAP,   F_GB12, F_GB13, F_GB14, F_GBPOL,   F_NPSOLVATION, F_LJ14, F_COUL14, F_LJC14_Q,   F_LJC_PAIRS_NB, F_LJ, F_BHAM, F_LJ_LR,   F_BHAM_LR, F_DISPCORR, F_COUL_SR, F_COUL_LR,   F_RF_EXCL, F_COUL_RECIP, F_LJ_RECIP, F_DPD,   F_POLARIZATION, F_WATER_POL, F_THOLE_POL, F_ANHARM_POL,   F_POSRES, F_FBPOSRES, F_DISRES, F_DISRESVIOL,   F_ORIRES, F_ORIRESDEV, F_ANGRES, F_ANGRESZ,   F_DIHRES, F_DIHRESVIOL, F_CONSTR, F_CONSTRNC,   F_SETTLE, F_VSITE1, F_VSITE2, F_VSITE2FD,   F_VSITE3, F_VSITE3FD, F_VSITE3FAD, F_VSITE3OUT,   F_VSITE4FD, F_VSITE4FDN, F_VSITEN, F_COM_PULL,   F_DENSITYFITTING, F_EQM, F_EPOT, F_EKIN,   F_ETOT, F_ECONSERVED, F_TEMP, F_VTEMP,   F_PDISPCORR, F_PRES, F_DVDL_CONSTR, F_DVDL,   F_DKDL, F_DVDL_COUL, F_DVDL_VDW, F_DVDL_BONDED,   F_DVDL_RESTRAINT, F_DVDL_TEMPERATURE, F_NRE }
Functions
void	readparams (md_file *mf, int file_version, int ftype)
Variables
const t_ftupd	ftupd []

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Define Documentation

#define asize (  a    )     ((int)(sizeof(a)/sizeof((a)[0])))

Definition at line 202 of file tprplugin.h.

#define NFTUPD   asize(ftupd)

Definition at line 203 of file tprplugin.h. Referenced by readff, and readtprAfterPrecision.

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Enumeration Type Documentation

anonymous enum

Enumeration values: egcTC  egcENER  egcACC  egcFREEZE  egcUser1  egcUser2  egcVCM  egcCompressedX  egcORFIT  egcQMMM  egcNR  Definition at line 7 of file tprplugin.h.

anonymous enum

Enumeration values: F_BONDS  F_G96BONDS  F_MORSE  F_CUBICBONDS  F_CONNBONDS  F_HARMONIC  F_FENEBONDS  F_TABBONDS  F_TABBONDSNC  F_RESTRBONDS  F_ANGLES  F_G96ANGLES  F_RESTRANGLES  F_LINEAR_ANGLES  F_CROSS_BOND_BONDS  F_CROSS_BOND_ANGLES  F_UREY_BRADLEY  F_QUARTIC_ANGLES  F_TABANGLES  F_PDIHS  F_RBDIHS  F_RESTRDIHS  F_CBTDIHS  F_FOURDIHS  F_IDIHS  F_PIDIHS  F_TABDIHS  F_CMAP  F_GB12  F_GB13  F_GB14  F_GBPOL  F_NPSOLVATION  F_LJ14  F_COUL14  F_LJC14_Q  F_LJC_PAIRS_NB  F_LJ  F_BHAM  F_LJ_LR  F_BHAM_LR  F_DISPCORR  F_COUL_SR  F_COUL_LR  F_RF_EXCL  F_COUL_RECIP  F_LJ_RECIP  F_DPD  F_POLARIZATION  F_WATER_POL  F_THOLE_POL  F_ANHARM_POL  F_POSRES  F_FBPOSRES  F_DISRES  F_DISRESVIOL  F_ORIRES  F_ORIRESDEV  F_ANGRES  F_ANGRESZ  F_DIHRES  F_DIHRESVIOL  F_CONSTR  F_CONSTRNC  F_SETTLE  F_VSITE1  F_VSITE2  F_VSITE2FD  F_VSITE3  F_VSITE3FD  F_VSITE3FAD  F_VSITE3OUT  F_VSITE4FD  F_VSITE4FDN  F_VSITEN  F_COM_PULL  F_DENSITYFITTING  F_EQM  F_EPOT  F_EKIN  F_ETOT  F_ECONSERVED  F_TEMP  F_VTEMP  F_PDISPCORR  F_PRES  F_DVDL_CONSTR  F_DVDL  F_DKDL  F_DVDL_COUL  F_DVDL_VDW  F_DVDL_BONDED  F_DVDL_RESTRAINT  F_DVDL_TEMPERATURE  F_NRE  Definition at line 15 of file tprplugin.h.

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Function Documentation

void readparams (  md_file *    mf, int    file_version, int    ftype )

Definition at line 205 of file tprplugin.h. References F_ANGLES, F_ANGRES, F_ANGRESZ, F_ANHARM_POL, F_BHAM, F_BONDS, F_CBTDIHS, F_CMAP, F_CONNBONDS, F_CONSTR, F_CONSTRNC, F_CROSS_BOND_ANGLES, F_CROSS_BOND_BONDS, F_CUBICBONDS, F_DIHRES, F_DISRES, F_FBPOSRES, F_FENEBONDS, F_FOURDIHS, F_G96ANGLES, F_G96BONDS, F_GB12, F_GB13, F_GB14, F_HARMONIC, F_IDIHS, F_LINEAR_ANGLES, F_LJ, F_LJ14, F_LJC14_Q, F_LJC_PAIRS_NB, F_MORSE, F_ORIRES, F_PDIHS, F_PIDIHS, F_POLARIZATION, F_POSRES, F_QUARTIC_ANGLES, F_RBDIHS, F_RESTRANGLES, F_RESTRBONDS, F_RESTRDIHS, F_SETTLE, F_TABANGLES, F_TABBONDS, F_TABBONDSNC, F_TABDIHS, F_THOLE_POL, F_UREY_BRADLEY, F_VSITE1, F_VSITE2, F_VSITE2FD, F_VSITE3, F_VSITE3FAD, F_VSITE3FD, F_VSITE3OUT, F_VSITE4FD, F_VSITE4FDN, F_VSITEN, F_WATER_POL, trx_int, and trx_real. Referenced by readff.

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Variable Documentation

const t_ftupd ftupd[] [static]

Definition at line 143 of file tprplugin.h.

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