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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 []


Define Documentation

#define asize      ((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.


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.


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.


Variable Documentation

const t_ftupd ftupd[] [static]
 

Definition at line 143 of file tprplugin.h.


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