/usr/include/mmdb/mmdb_rwbrook.h is in libmmdb-dev 1.25.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// =================================================================
//
// CCP4 Coordinate Library: support of coordinate-related
// functionality in protein crystallography applications.
//
// Copyright (C) Eugene Krissinel 2000-2008.
//
// This library is free software: you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License version 3, modified in accordance with the provisions
// of the license to address the requirements of UK law.
//
// You should have received a copy of the modified GNU Lesser
// General Public License along with this library. If not, copies
// may be downloaded from http://www.ccp4.ac.uk/ccp4license.php
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Lesser General Public License for more details.
//
// =================================================================
//
// 07.11.02 <-- Date of Last Modification.
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// -----------------------------------------------------------------
//
// **** Module : MMDB_RWBrook <interface>
// ~~~~~~~~~
// **** Project : MacroMolecular Data Base (MMDB), "new rwbrook"
// ~~~~~~~~~
// **** Functions : mmdb_f_init_ ( initializer )
// ~~~~~~~~~~~ mmdb_f_quit_ ( disposer )
// autoserials_ ( switch to the autoserials regime )
// setreadcoords_ ( switch for reading coordinates )
// simrwbrook_ ( simulates old RWBROOK printout )
// mmdb_f_openl_ ( associates a unit with a file )
// mmdb_f_open_ ( associates a unit with a file )
// mmdb_f_copy_ ( copies contents of units )
// mmdb_f_delete_ ( deletes part of a unit )
// mmdb_f_settype_ ( changes type of file and r/w mode )
// mmdb_f_setname_ ( changes file name )
// mmdb_f_write_ ( writes a data structure into file )
// mmdb_f_close_ ( closes and disposes a data str-re )
// mmdb_f_advance_ ( advances the internal pointer )
// mmdb_f_rewd_ ( sets internal pointer on the top )
// mmdb_f_bksp_ ( shifts int-l pointer 1 atom back )
// mmdb_f_atom_ ( reads/writes atom properties )
// mmdb_f_coord_ ( reads/writes atom coordinates )
// mmdb_f_setcell_ ( sets the crystal cell parameters )
// mmdb_f_wbspgrp_ ( sets the space group )
// mmdb_f_rbspgrp_ ( gets the space group )
// mmdb_f_wbcell_ ( sets the crystal cell parameters )
// mmdb_f_rbcell_ ( gets the crystal cell parameters )
// mmdb_f_rbcelln_ ( gets the crystal cell parameters )
// mmdb_f_rbrcel_ ( gets the recipricol cell )
// mmdb_f_rborf_ ( returns or fill transf. matrices )
// mmdb_f_orthmat_ ( calc. standard othogonalisations )
// mmdb_f_cvanisou_ ( converts between cryst-c units )
// mmdb_f_wremark_ ( writes a remark statement )
// mmdb_f_setter
// mmdb_f_sethet
// rberrstop_ ( error messenger )
// rbcheckerr_ ( a simple error messenger )
//
// (C) E. Krissinel 2000-2008
//
// =================================================================
//
#ifndef __MMDB_RWBrook__
#define __MMDB_RWBrook__
#ifndef __MatType__
#include "mattype_.h"
#endif
#ifndef __Machine__
#include "machine_.h"
#endif
// ****** mmdb_rwbrook error codes
#define RWBERR_Ok 0
#define RWBERR_NoChannel -1
#define RWBERR_NoFile -2
#define RWBERR_NoLogicalName -3
#define RWBERR_CantOpenFile -4
#define RWBERR_WrongInteger -5
#define RWBERR_WrongModelNo -6
#define RWBERR_DuplicatedModel -7
#define RWBERR_ForeignFile -8
#define RWBERR_WrongEdition -9
#define RWBERR_ATOM_Unrecognd -10
#define RWBERR_ATOM_AlreadySet -11
#define RWBERR_ATOM_NoResidue -12
#define RWBERR_ATOM_Unmatch -13
#define RWBERR_NoAdvance -14
#define RWBERR_EmptyPointer -15
#define RWBERR_NoMatrices -16
#define RWBERR_NoCoordinates -17
#define RWBERR_Disagreement -18
#define RWBERR_NoOrthCode -19
#define RWBERR_NoCheck -20
#define RWBERR_NoCellParams -21
#define RWBERR_NotACIFFile -22
#define RWBERR_NoData -23
#define RWBERR_UnrecognCIFItems -24
#define RWBERR_MissingCIFField -25
#define RWBERR_EmptyCIFLoop -26
#define RWBERR_UnexpEndOfCIF -27
#define RWBERR_MissgCIFLoopField -28
#define RWBERR_NotACIFStructure -29
#define RWBERR_NotACIFLoop -30
#define RWBERR_WrongReal -31
#define RWBERR_WrongChainID -32
#define RWBERR_WrongEntryID -33
#define RWBERR_SEQRES_serNum -34
#define RWBERR_SEQRES_numRes -35
#define RWBERR_SEQRES_exraRes -36
#define RWBERR_NCSM_Unrecogn -37
#define RWBERR_NCSM_AlreadySet -38
#define RWBERR_NCSM_WrongSerial -39
#define RWBERR_NCSM_UnmatchIG -40
#define RWBERR_NoModel -41
#define RWBERR_NoSheetID -42
#define RWBERR_WrongSheetID -43
#define RWBERR_WrongStrandNo -44
#define RWBERR_WrongNofStrands -45
#define RWBERR_WrongSheetOrder -46
#define RWBERR_HBondInconsis -47
#define RWBERR_EmptyResidueName -48
#define RWBERR_DuplicateSeqNum -49
#define RWBERR_GeneralError1 -50
#define RWBERR_Error1 -101
#define RWBERR_Error2 -102
#define RWBERR_Error3 -103
// ***** mmdb_rwbrook warning flags
// 0x00004000 means "it's a warning"
#define RWBWAR_Warning 0x00004000
#define RWBWAR_RewOutput 0x00004010
#define RWBWAR_FileTop 0x00004020
#define RWBWAR_WrongSerial 0x00004040
#define RWBWAR_UnkFormFactor 0x00004080
#define RWBWAR_AmbFormFactor 0x00004100
#define RWBWAR_NoOccupancy 0x00004200
#define RWBWAR_NoTempFactor 0x00004400
// ------------------------------------------------------------------
// mmdb_f_init_() makes a general initialization of the file system.
// It must be called ONLY ONCE from the top of an application.
// FORTRAN equivalent: subroutine MMDB_F_Init
// ~~~~~~~~~~~~~~~~~~~
FORTRAN_SUBR ( MMDB_F_INIT, mmdb_f_init, (),(),() );
// ------------------------------------------------------------------
// mmdb_f_quit_() disposes the file system. A correct use assumes that
// it will be called before an application quits.
// FORTRAN equivalent: subroutine MMDB_F_Quit
// ~~~~~~~~~~~~~~~~~~~
FORTRAN_SUBR ( MMDB_F_QUIT, mmdb_f_quit, (),(),() );
// ------------------------------------------------------------------
// autoserials_(..) switches On/Off the regime of automatical
// generation of atom serial numbers at reading from PDB ASCII file.
// The autoserials regime is On if iOnOff parameter is set to
// non-zero, and the regime is turned Off otherwise. The setting
// will last until next call to autoserials_(..)
//
// When this regime is Off (default state), all atom serial
// numbers are expected to be in strictly incremental order and
// any deviation from this rule will cause end of reading and
// MMDB_F_Open_(..) will issue the RWBERR_AlreadySet error code. If
// this code is then passed to error messengers (rberrstop_(..) or
// rbcheckerr_(..)) the application will stop. It is Ok, however,
// for serial numbers to increment by 2 or more.
//
// When the autoserials regime is On, MMDB_F_Open_(..) does not pay
// attention to the serial numbers and generates them for each
// atom in strict incremental-by-one. This will work correctly only
// if all atom records ("ATOM"/"HETATM", "SIGATM", "ANISOU" and
// "SIGUIJ") are grouped, for every atom, as they should (precisely,
// "ATOM" or "HETATM" opens the group, then "SIGATM", "ANISOU" and
// "SIGUIJ" should follow until next "ATOM"/"HETATM" is met).
// FORTRAN equivalent: subroutine AutoSerials ( iOnOff )
// ~~~~~~~~~~~~~~~~~~~ integer iOnOff
FORTRAN_SUBR ( AUTOSERIALS,autoserials,
( int * iOnOff ),
( int * iOnOff ),
( int * iOnOff ) );
// ------------------------------------------------------------------
// setreadcoords_(..) switches On/Off the reading of atomic
// coordinates when mmdb_f_open_ is called for input. The coordinates
// will be read if iOnOff parameter is set to non-zero, otherwise
// the reading will stop on the coordinate section of PDB file.
// The setting will last until the next call to setreadcoords_(..).
//
// By default, the coordinates are read.
//
// FORTRAN equivalent: subroutine SetReadCoords ( iOnOff )
// ~~~~~~~~~~~~~~~~~~~ integer iOnOff
FORTRAN_SUBR ( SETREADCOORDS,setreadcoords,
( int * iOnOff ),
( int * iOnOff ),
( int * iOnOff ) );
// ------------------------------------------------------------------
// simrwbrook_(..) switches On/Off the regime of exact following
// the old fortran RWBROOK's way of issuing messages and warnings.
//
// By default, this regime is switched off, which supresses all
// messages from mmdb_rwbrook unless directly ordered or catastrophic.
// Switching this regime on will make the printout of converted
// programs significantly closer to that resulting from the use of
// old fortran RWBROOK package. The setting will last until the
// next call to simrwbrook_(..).
//
// FORTRAN equivalent: subroutine SimRWBROOK ( iOnOff )
// ~~~~~~~~~~~~~~~~~~~ integer iOnOff
FORTRAN_SUBR ( SIMRWBROOK,simrwbrook,
( int * iOnOff ),
( int * iOnOff ),
( int * iOnOff ) );
// ------------------------------------------------------------------
// mmdb_f_open_(..) associates a coordinate file with channel number
// given in iUnit. If iUnit was previously associated with another
// or the same file, the file gets complete logical reinitialization
// which means that all previous modifications to the file are lost
// unless stored on disk with mmdb_f_write_(..) or mmdb_f_close_(..).
//
// If the file is to be opened for input (RWStat is set to
// "INPUT"), all contents of the file is read into memory. It may be
// then modified and written back into a file (same or different).
//
// If the file is to be opened for output (RWStat is set to
// "OUTPUT"), no file is physically opened, and only empty data
// structure is created in the memory. It may then be added with the
// data and stored in a disk file.
//
// If FType is set to "PDB" or " ", the physical file is assumed
// to be read or written in the PDB format. "CIF" option is reserved
// for mmCIF files and is not realized at present. "BIN" means
// binary format. Note that both file name and file type may be
// changed before writting the file (see mmdb_f_setname_(..) and
// mmdb_f_settype_(..)).
//
// mmdb_f_open(..) sets an internal pointer to "before the first"
// atom in the file (therefore it should be advanced to get access
// to the first atom, see mmdb_f_advance1_(..)). This pointer is used
// for getting atomic coordinates and other atomic characteristics
// from the file structure or for storing them into the structure.
// The pointer may be advanced, backspaced or set to a specific
// position in the file structure (see below).
//
// iRet returns the error code (defined above). Extended
// information on the error may be then obtained through the
// geterror_(..) function immediately after return from
// mmdb_f_open_(..).
// FORTRAN equivalent: subroutine MMDB_F_Open ( LName,RWStat,FType,
// ~~~~~~~~~~~~~~~~~~~ iUnit,iRet )
// character*(*) LName,RWStat,FType
// integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_OPEN, mmdb_f_open,
( // lengths-at-end list
fpstr LName, // logical name
fpstr RWStat, // "INPUT" or "OUTPUT"
fpstr FType, // "PDB", "CIF", "BIN" or " "
int * iUnit, // channel number
int * iRet, // returns error code
int LName_len, // fortran-hidden length of LName
int RWStat_len, // fortran-hidden length of RWStat
int FType_len // fortran-hidden length of FType
), ( // lengths-in-structure list
fpstr LName, fpstr RWStat, fpstr FType,
int * iUnit, int * iRet
), ( // lengths-follow list
fpstr LName, int LName_len,
fpstr RWStat, int RWStat_len,
fpstr FType, int FType_len,
int * iUnit, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_open1_(..) is equivalent to mmdb_f_open_(..) but takes directly
// the file name (FName) instead of logical name (LName).
//
// FORTRAN equivalent: subroutine MMDB_F_Open1 ( FName,RWStat,FType,
// ~~~~~~~~~~~~~~~~~~~ iUnit,iRet )
// character*(*) FName,RWStat,FType
// integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_OPEN1, mmdb_f_open1,
( // lengths-at-end list
fpstr FName, // file name
fpstr RWStat, // "INPUT" or "OUTPUT"
fpstr FType, // "PDB", "CIF", "BIN" or " "
int * iUnit, // channel number
int * iRet, // returns error code
int FName_len, // fortran-hidden length of FName
int RWStat_len, // fortran-hidden length of RWStat
int FType_len // fortran-hidden length of FType
), ( // lengths-in-structure list
fpstr FName, fpstr RWStat, fpstr FType,
int * iUnit, int * iRet
), ( // lengths-follow list
fpstr FName, int FName_len,
fpstr RWStat, int RWStat_len,
fpstr FType, int FType_len,
int * iUnit, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_copy_(..) copies the specified part(s) of iUnit2 into iUnit1.
// All data which contained in the corresponding part(s) of iUnit1
// before the copying, is destroyed.
//
// FORTRAN equivalent: subroutine MMDB_F_Copy ( iUnit1,iUnit2,
// ~~~~~~~~~~~~~~~~~~~ copyKey,iRet )
// integer iUnit1,iUnit2,copyKey,iRet
FORTRAN_SUBR ( MMDB_F_COPY, mmdb_f_copy,
( // lengths-at-end list
int * iUnit1, // destination unit
int * iUnit2, // source unit
int * copyKey, // copy key:
// = 1 copy all
// = 2 copy all except coordinates
// = 3 copy title section only
// = 4 copy crystallographic
// section only
// = 5 copy coordinate section only
// any other value does not do anything
int * iRet // return code:
// =0 if success
// =RWBERR_NoChannel if a unit
// does not exist
// =RWBERR_NoFile if a unit
// was not opened
), ( // lengths-in-structure list
int * iUnit1, int * iUnit2,
int * copyKey, int * iRet
), ( // lengths-follow list
int * iUnit1, int * iUnit2,
int * copyKey, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_delete_(..) deletes the specified parts of iUnit-th unit.
// The delete keys are exactly the same as copy keys in mmdb_f_copy_(..).
//
// FORTRAN equivalent: subroutine MMDB_F_Delete ( iUnit1,iUnit2,
// ~~~~~~~~~~~~~~~~~~~ CopyAtoms,iRet )
// integer iUnit1,iUnit2,CopyAtoms,iRet
FORTRAN_SUBR ( MMDB_F_DELETE, mmdb_f_delete,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
int * delKey, // delete key:
// = 1 delete all
// = 2 delete all except coordinates
// = 3 delete title section only
// = 4 delete crystallographic
// section only
// = 5 delete coordinate section only
// any other value does not do anything
int * iRet // return code:
// =0 if success
// =RWBERR_NoChannel if a unit
// does not exist
// =RWBERR_NoFile if a unit
// was not opened
), ( // lengths-in-structure list
int * iUnit, int * delKey, int * iRet
), ( // lengths-follow list
int * iUnit, int * delKey, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_settype_(..) changes the type and/or the read/write mode of
// a unit iUnit, previously initialized with mmdb_f_open_(..). The file
// is not read from or purged onto disk, no data change occurs.
//
// iRet returns either RWBERR_NoChannel if the unit was not
// previously initialized by mmdb_f_open_(..), or RWBERR_Ok in the case
// of success.
// FORTRAN equivalent: subroutine MMDB_F_SetType ( iUnit,FType,
// ~~~~~~~~~~~~~~~~~~~ RWState,iRet )
// character*(*) FType,RWState
// integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_SETTYPE, mmdb_f_settype,
( // lengths-at-end list
int * iUnit, // unit number
fpstr FType, // "PDB", "CIF", "BIN" or " "
fpstr RWStat, // "INPUT" or "OUTPUT"
int * iRet, // returns -1 if unit not found,
// otherwise 0
int FType_len, // fortran-hidden length of FType
int RWStat_len // fortran-hidden length of RWStat
), ( // lengths-in-structure list
int * iUnit, fpstr FType,
fpstr RWStat, int * iRet
), ( // lengths-follow list
int * iUnit,
fpstr FType, int FType_len,
fpstr RWStat, int RWStat_len,
int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_setname_(..) changes the file name for a unit iUnit,
// previously initialized with mmdb_f_open_(..). The file is not
// read from or purged onto disk, no data change occurs.
//
// iRet returns either RWBERR_NoChannel if the unit was not
// previously initialized by mmdb_f_open_(..), or RWBERR_Ok in the case
// of success.
// FORTRAN equivalent: subroutine MMDB_F_SetName ( iUnit,FName,
// ~~~~~~~~~~~~~~~~~~~ iRet )
// character*(*) FName
// integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_SETNAME, mmdb_f_setname,
( // lengths-at-end list
int * iUnit, // unit number
fpstr FName, // file name
int * iRet, // returns -1 if unit not found,
// otherwise 0
int FName_len // fortran-hidden length of FName
), ( // lengths-in-structure list
int * iUnit, fpstr FName, int * iRet
), ( // lengths-follow list
int * iUnit,
fpstr FName, int FName_len,
int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_write_(..) writes content of unit iUnit into a disk file.
// iRet will be set to -1 if the unit was not previously opened with
// mmdb_f_open_(..). If writting was successful, iRet is set to 0,
// otherwise geterror(..) will return an information about the
// error occured.
//
// Note that you may write even units associated with input in
// call to mmdb_f_open(..). The file type does not change unless
// explicitely changed with mmdb_f_settype_(..).
// FORTRAN equivalent: subroutine MMDB_F_Write ( iUnit,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_WRITE, mmdb_f_write,
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ) );
// ------------------------------------------------------------------
// mmdb_f_close_(..) acts as mmdb_f_write_(..) if unit iUnit has been
// associated with output in mmdb_f_open_(..) or in the call to
// mmdb_f_settype(..). After writing the file, the unit iUnit is
// completely disposed.
// If unit iUnit is associated with input, mmdb_f_close_(..) merely
// disposes it and all the information contained will be lost.
// FORTRAN equivalent: subroutine MMDB_F_Close ( iUnit,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_CLOSE, mmdb_f_close,
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ) );
// ------------------------------------------------------------------
// If unit iUnit is associated with input, mmdb_f_advance_(..) sets
// the internal pointer on the next atom in the file. The atom
// properties may then be retrieved using mmdb_f_atom_(..) and
// mmdb_f_coord_(..). If iTer is set to 0, then 'ter' cards are
// completely ignored. If iTer is set to 1, then 'ter' card will
// cause return with iRet=1 with internal pointer left on this 'ter'
// card. iRet=2 mean end of file, and iRet=0 means that the pointer
// was successfully advanced to the next atom.
//
// If unit iUnit is associated with output, mmdb_f_advance_(..)
// merely advances the pointer. No actual change in the data
// structure or on disk occurs. The new position will be filled with
// atom data after execution of mmdb_f_atom_(..) and/or mmdb_f_coord_(..).
// The pointer WILL NOT be advanced if none of these functions were
// called since last advancement, in which case iRet will return
// RWBERR_NoAdvance. After successfull advancement, iRet will
// return 0.
// FORTRAN equivalent: subroutine MMDB_F_Advance ( iUnit,iOut,iTer,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iOut,iTer,iRet
// Relation to the former XYZAdvance fortran subroutione:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
//
// subroutine XYZAdvance ( iUnit,iOut,iTer,*,* )
// integer iRet
// character*80 ErrLin
// call MMDB_F_Advance ( iUnit,iOut,iTer,iRet )
// if (iRet.eq.1) return 1
// if (iRet.eq.2) return 2
// if (iRet.eq.RWBERR_NoChannel) then
// ErrLin = ' ERROR: in MMDB_F_ADVANCE file has not been opened'
// call CCPErr ( 1,ErrLin )
// endif
// return
// end
//
// where parameter iOut IS NOT USED.
FORTRAN_SUBR ( MMDB_F_ADVANCE, mmdb_f_advance,
( // lengths-at-end list
int * iUnit, // unit number
int * iOut, // output echo file
int * iTer, // FLAG =1, return iRet=1 if 'ter' card found
// =0, do not return on 'ter' card
int * iRet // =0 if normal return
// =1 if return on 'ter' card (iTer=1)
// =2 if return on end of file
// =3 if return on 'hetatm' card
// =RWBERR_NoChannel if unit does not exist
// =RWBERR_NoAdvance if pointer was not
// advanced
), ( // lengths-in-structure list
int * iUnit, int * iOut, int * iTer, int * iRet
), ( // lengths-follow list
int * iUnit, int * iOut, int * iTer, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_rewd_(..) sets the internal pointer to the "begining" of
// the data structure associated with unit *iUnit. This means that
// one should the "advance" it with mmdb_f_advance_(..) in order
// to get access to the first atom.
// iRet returns RWBERR_NoChannel if iUnit-th unit was not
// initialized, RWBWAR_RewOutput if the unit was associated with
// output, and 0 otherwise.
// FORTRAN equivalent: subroutine MMDB_F_Rewd ( iUnit,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_REWD, mmdb_f_rewd,
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ) );
// ------------------------------------------------------------------
// mmdb_f_bksp_(..) shifts the internal pointer for one atom back in
// the data structure associated with unit *iUnit. This means that
// the combination of mmdb_f_advance1_(..) and mmdb_f_bksp_(..) leaves the
// pointer unchanged.
// iRet returns RWBERR_NoChannel if iUnit-th unit was not
// initialized, and sets bit RWBWAR_RewOutput if the unit was
// associated with output, RWBWAR_FileTop if the pointer is already
// on the top of the structure, and 0 otherwise.
// FORTRAN equivalent: subroutine MMDB_F_Bksp ( iUnit,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_BKSP, mmdb_f_bksp,
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ) );
// ------------------------------------------------------------------
// mmdb_f_seek_(..) sets the internal pointer to the specified
// position. If fPos==0, *iRet will return bit RWBWAR_FileTop.
// If unit iUnit is associated with input, iRet will return 2 if
// fPos is given a value outside the file range, 1 if a 'ter' card
// is met and 3 if a 'hetatm' card is met.
// iRet returns RWBERR_NoChannel if iUnit-th unit was not
// initialized, and RWBERR_EmptyPointer if fPos-th position in the
// input file is not occupied.
// FORTRAN equivalent: subroutine MMDB_F_Seek ( iUnit,fPos,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,fPos,iRet
FORTRAN_SUBR ( MMDB_F_SEEK, mmdb_f_seek,
( // lengths-at-end list
int * iUnit, // unit number
int * fPos, // position to set
int * iRet // return code:
// 0 Ok
// 1 'ter' card met
// 2 end of file
// 3 'hetatm' card met
// <0 error:
// RWBERR_NoChannel
// iUnit was not
// initialized
// RWBERR_EmptyPointer
// fPos-th position
), ( // lengths-in-structure list
int * iUnit, int * fPos, int * iRet
), ( // lengths-follow list
int * iUnit, int * fPos, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_atom_(..) reads or writes the atom name, residue name,
// chain name and other parameters listed from/into the
// data structure associated with the unit number iUnit (cf.
// mmdb_f_open_(..)). The position in the structure is adjusted
// with the help of mmdb_f_advance_(..), mmdb_f_rewd_(..) or
// mmdb_f_bksp_(..).
// FORTRAN equivalent: subroutine MMDB_F_Atom ( iUnit,iSer,AtNam,
// ~~~~~~~~~~~~~~~~~~~ ResNam,ChnNam,iResN,ResNo,
// InsCod,AltCod,SegID,IZ,ID,
// iRet )
// integer iUnit,iSer,iResN,IZ,iRet
// character*(*) AtNam,ResNam,ChnNam,ResNo
// character*(*) InsCod,AltCod,SegID,ID
FORTRAN_SUBR ( MMDB_F_ATOM, mmdb_f_atom,
( // lengths-at-end list
int * iUnit, // unit number
int * iSer, // atom serial number
fpstr AtNam, // atom name (left justified)
fpstr ResNam, // residue name
fpstr ChnNam, // chain name
int * iResN, // residue number as an integer
fpstr ResNo, // residue number as character (input only)
fpstr InsCod, // the insertion code
fpstr AltCod, // the alternate conformation code
fpstr segID, // segment ID
int * IZ, // atomic number (input only, returned as
// 7 from ambiguous atoms)
fpstr ID, // atomic ID related to atomic number
// (element symbol right justified), plus
// the ionic state +2, +3 etc..
//
int * iRet, // returns
// RWBERR_NoChannel if iUnit was not
// initialized
// RWBERR_EmptyPointer if atom was not
// advanced
// RWBERR_Error1 internal error #1
// RWBERR_Error2 internal error #2
// RWBERR_Error3 internal error #3
//
// >=0 : success, warning flags:
// RWBWAR_WrongSerial if serial number
// differs from the position
// number in the file
// RWBWAR_UnkFormFactor unknown formfactor
// RWBWAR_AmbFormFactor ambiguous formfactor
//
int AtNam_len, // fortran-hidden length of AtNam
int ResNam_len, // fortran-hidden length of ResNam
int ChnNam_len, // fortran-hidden length of ChnNam
int ResNo_len, // fortran-hidden length of ResNo
int InsCod_len, // fortran-hidden length of InsCod
int AltCod_len, // fortran-hidden length of AltCod
int segID_len, // fortran-hidden length of SegID
int ID_len // fortran-hidden length of ID
), ( // lengths-in-structure list
int * iUnit, int * iSer, fpstr AtNam, fpstr ResNam,
fpstr ChnNam, int * iResN, fpstr ResNo, fpstr InsCod,
fpstr AltCod, fpstr segID, int * IZ, fpstr ID,
int * iRet
), ( // lengths-follow list
int * iUnit, int * iSer,
fpstr AtNam, int AtNam_len,
fpstr ResNam, int ResNam_len,
fpstr ChnNam, int ChnNam_len,
int * iResN,
fpstr ResNo, int ResNo_len,
fpstr InsCod, int InsCod_len,
fpstr AltCod, int AltCod_len,
fpstr segID, int segID_len,
int * IZ,
fpstr ID, int ID_len,
int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_copyatom_(..) copies atom from current position in
// channel iUnit1 to current position in channel iUnit2.
// FORTRAN equivalent: subroutine MMDB_F_CopyAtom ( iUnit1,
// ~~~~~~~~~~~~~~~~~~~ iUnit2,iRet )
// integer iUnit1,iUnit2,iRet
FORTRAN_SUBR ( MMDB_F_COPYATOM, mmdb_f_copyatom,
( // length-at-end list
int * iUnit1, // source channel number
int * iUnit2, // destination channel number
int * iRet // returns
// RWBERR_NoChannel if iUnit was not
// initialized
// RWBERR_EmptyPointer if atom was not
// advanced
// >=0 : success
), ( // length-in-structure list
int * iUnit1, int * iUnit2, int * iRet
), ( // length-follow list
int * iUnit1, int * iUnit2, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_coord_(..) reads or writes the atom coordinates, occupancy
// and temperature factor from/into the data structure associated
// with the unit number iUnit (cf. mmdb_f_open_(..)). The position in
// the structure is adjusted with the help of mmdb_f_advance_(..),
// mmdb_f_rewd_(..) or mmdb_f_bksp_(..).
// It is important that mmdb_f_coord_(..) was called AFTER
// mmdb_f_atom_(..) if channel iUnit is associated with output
// (otherwise iRet will return RWBERR_EmptyPointer).
// FORTRAN equivalent: subroutine MMDB_F_Coord ( iUnit,XFlag,BFlag,
// ~~~~~~~~~~~~~~~~~~~ x,y,z,occ,BIso,U,iRet )
// integer iUnit,iRet
// character*(*) XFlag,BFlag
// real x,y,z,occ,BIso,U(6)
// Be sure that real-type parameters of mmdb_f_coord_(..) match those
// of FORTRAN call. The real type is set with typedef apireal
// statement in the begining of this file.
FORTRAN_SUBR ( MMDB_F_COORD, mmdb_f_coord,
( // lengths-at-end list
int * iUnit, // unit number
fpstr XFlag, // "F" or "O" flag for the fractional
// or orthogonal coordinates x,y,z
// for output files XFlag may also be
// set to "HF" or "HO", where "F" and
// "O" have the same meaning as before
// and "H" indicates that the atom
// should be marked as heteroatom
fpstr BFlag , // "F" or "O" flag for temperature
// factor in fractional or orthogonal
// Us
apireal * x, // x-coordinate
apireal * y, // y-coordinate
apireal * z, // z-coordinate
apireal * occ, // occupancy
apireal * BIso, // isotropic temperature factor
apireal * U, // array(6) of the anisotr. t-factor
int * iRet, // returns
// RWBERR_NoChannel if iUnit was not
// initialized
// RWBERR_EmptyPointer if atom was not
// advanced
// RWBERR_NoMatrices if transformation
// matrices are
// undefined
// RWBERR_NoCoordinates if coordinates were
// not set in the atom
//
// >=0 : success, warning flags:
// RWBERR_NoOccupancy if occupancy was
// not set in the atom
// RWBERR_NoTempFactor if temp. factor was
// not set in the atom
//
int XFlag_len, // fortran-hidden length of XFlag
int BFlag_len // fortran-hidden length of BFlag
), ( // lengths-in-structure list
int * iUnit, fpstr XFlag, fpstr BFlag,
apireal * x, apireal * y, apireal * z,
apireal * occ, apireal * BIso, apireal * U,
int * iRet
), ( // lengths-follow list
int * iUnit,
fpstr XFlag, int XFlag_len,
fpstr BFlag, int BFlag_len,
apireal * x, apireal * y, apireal * z,
apireal * occ, apireal * BIso, apireal * U,
int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_setter_(..) sets the termination flag, so that the current
// atom will be converted into terminator of a chain and appear as
// 'ter' card in the output. The atom should be set by mmdb_f_atom_
// first, but the coordinates (mmdb_f_coord_(..)) do not have to be
// specified.
// FORTRAN equivalent: subroutine MMDB_F_SetTer ( iUnit,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_SETTER, mmdb_f_setter,
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ) );
// ------------------------------------------------------------------
// mmdb_f_sethet_(..) sets the heteroatom flag, so that the current
// atom will appear as 'hetatm' card in the output. The atom should
// be set by mmdb_f_atom_ first and then mmdb_f_coord_(..) and
// mmdb_f_sethet_(..) should be called to specify its coordinates and
// heteroatom status.
// FORTRAN equivalent: subroutine MMDB_F_SetHet ( iUnit,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
FORTRAN_SUBR ( MMDB_F_SETHET, mmdb_f_sethet,
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ),
( int * iUnit, int * iRet ) );
// ------------------------------------------------------------------
// mmdb_f_setcell_(..) sets the crystal cell properties and calculates
// the orthogonal-fractional transformation matrices for unit iUnit.
// FORTRAN equivalent: subroutine MMDB_F_SetCell ( iUnit,a,b,c,
// ~~~~~~~~~~~~~~~~~~~ alpha,beta,gamma,
// ArgNCode,iRet )
// integer iUnit,ArgNCode,iRet
// real a,b,c,alpha,beta,gamma
// Relation to the former RBFRAC2 FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBFRAC2 ( a,b,c,alpha,beta,gamma,ArgNCode )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_SETCELL, mmdb_f_setcell,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * a, // cell parameter a, angstroms
apireal * b, // cell parameter b, angstroms
apireal * c, // cell parameter c, angstroms
apireal * alpha, // cell parameter alpha, degrees
apireal * beta, // cell parameter beta, degrees
apireal * gamma, // cell parameter gamma, degrees
int * ArgNCode, // orthogonalization code, 1-6
int * iRet // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_Disagreement if a
// disagreement in
// cell parameters
// was found
// RWBERR_NoOrthCode if no
// orthogonalization
// code was found
// RWBERR_NoCheck if check
// of cell parameters
// has failed.
// The last three returns would
// rather indicate a programming
// error in mmdb_rwbrook.cpp
), ( // lengths-in-structure list
int * iUnit,
apireal * a, apireal * b, apireal * c,
apireal * alpha, apireal * beta, apireal * gamma,
int * ArgNCode, int * iRet
), ( // lengths-follow list
int * iUnit,
apireal * a, apireal * b, apireal * c,
apireal * alpha, apireal * beta, apireal * gamma,
int * ArgNCode, int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_wbspgrp_(..) sets the space group
// FORTRAN equivalent: subroutine MMDB_F_WBSpGrp ( iUnit,spGroup,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
// character*(*) spGroup
// Relation to the former WBSpGrp FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine WBSpGrp ( spGroup )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_WBSPGRP, mmdb_f_wbspgrp,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
fpstr spGroup, // space group
int * iRet, // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
int spGroup_len // fortran-hidden length of spGroup
), ( // lengths-in-structure list
int * iUnit, fpstr spGroup, int * iRet
), ( // lengths-follow list
int * iUnit, fpstr spGroup, int spGroup_len,
int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_rbspgrp_(..) retrieves the space group
// FORTRAN equivalent: subroutine MMDB_F_RBSpGrp ( iUnit,spGroup,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
// character*(*) spGroup
// Relation to the former RBSpGrp FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBSpGrp ( spGroup )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_RBSPGRP, mmdb_f_rbspgrp,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
fpstr spGroup, // space group
int * iRet, // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
int spGroup_len // fortran-hidden length of spGroup
), ( // lengths-in-structure list
int * iUnit, fpstr spGroup, int * iRet
), ( // lengths-follow list
int * iUnit, fpstr spGroup, int spGroup_len,
int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_wbcell_(..) sets the crystal cell properties into the
// channel iUnit.
// FORTRAN equivalent: subroutine MMDB_F_WBCell ( iUnit,ArgCell,
// ~~~~~~~~~~~~~~~~~~~ ArgNCode,iRet )
// integer iUnit,ArgNCode,iRet
// real ArgCell(6)
//
// Relation to the former WBCELL FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine WBCELL ( iUnit,ArgCell,ArgNCode )
//
// ** the buffer for the return code iRet has to be supplied
FORTRAN_SUBR ( MMDB_F_WBCELL, mmdb_f_wbcell,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * ArgCell, // array to accept the cell parameters
// if ArgCell(1) is set to 0, then
// the cell does not change
int * ArgNCode, // orthogonalisation code
// if ArgNCode is set to 0, then
// the orthogonalisation matrices
// do not change
int * iRet // return code
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
), ( // lengths-in-structure list
int * iUnit, apireal * ArgCell,
int * ArgNCode, int * iRet
), ( // lengths-follow list
int * iUnit, apireal * ArgCell,
int * ArgNCode, int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_rbcell_(..) retrieves the crystal cell properties from the
// channel iUnit.
// FORTRAN equivalent: subroutine MMDB_F_RBCell ( iUnit,celld,cvol,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
// real celld(6),cvol
// character*(*) spGroup
// Relation to the former RBCELL FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBCELL ( celld,cvol )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_RBCELL, mmdb_f_rbcell,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * celld, // array to accept the cell parameters
apireal * cvol, // returns the cell volume
int * iRet // return code
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_Parameters if the
// cell parameters
// were not set
// RWBERR_NoOrthCode if no
// orthogonalization
// code was found
// RWBERR_NoCheck if check
// of cell parameters
// has failed.
// The last three returns would
// rather indicate a programming
// error in mmdb_rwbrook.cpp
), ( // lengths-in-structure list
int * iUnit, apireal * celld,
apireal * cvol, int * iRet
), ( // lengths-follow list
int * iUnit, apireal * celld,
apireal * cvol, int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_rbcelln_(..) retrieves the crystal cell properties from the
// channel iUnit.
// FORTRAN equivalent: subroutine MMDB_F_RBCellN ( iUnit,celld,cvol,
// ~~~~~~~~~~~~~~~~~~~ ArgNCode,iRet )
// integer iUnit,ArgNCode,iRet
// real celld(6),cvol
// Relation to the former RBCELL FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBCELL ( celld,cvol )
//
// ** the unit number iUnit, buffer for orthogonalization code
// ArgNCode and for the return code iRet have to be supplied.
FORTRAN_SUBR ( MMDB_F_RBCELLN, mmdb_f_rbcelln,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * celld, // array to accept the cell parameters
apireal * cvol, // returns the cell volume
int * ArgNCode, // returns the orthogonalization code, 1-6
int * iRet // return code
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_Parameters if the
// cell parameters
// were not set
// RWBERR_NoOrthCode if no
// orthogonalization
// code was found
// RWBERR_NoCheck if check
// of cell parameters
// has failed.
// The last three returns would
// rather indicate a programming
// error in mmdb_rwbrook.cpp
), ( // lengths-in-structure list
int * iUnit, apireal * celld, apireal * cvol,
int * ArgNCode, int * iRet
), ( // lengths-follow list
int * iUnit, apireal * celld, apireal * cvol,
int * ArgNCode, int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_rbrcel_(..) retrieves the reciprocal cell dimensions and
// reciprocal cell volume from the channel iUnit.
// FORTRAN equivalent: subroutine MMDB_F_RBRCel ( iUnit,rcell,rvol,
// ~~~~~~~~~~~~~~~~~~~ iRet )
// integer iUnit,iRet
// real rcell(6),rvol
// Relation to the former RBRCEL FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBRCEL ( rcell,rvol )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_RBRCEL, mmdb_f_rbrcel,
( // lengths-at-end list
int * iUnit, // unit number
apireal * rcell, // array to accept the reciprocal
// cell parameters
apireal * rvol, // returns the reciprocal cell volume
int * iRet // return code
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_Parameters if the
// cell parameters
// were not set
// RWBERR_NoOrthCode if no
// orthogonalization
// code was found
// RWBERR_NoCheck if check
// of cell parameters
// has failed.
// The last three returns would
// rather indicate a programming
// error in mmdb_rwbrook.cpp
), ( // lengths-in-structure list
int * iUnit, apireal * rcell, apireal * rvol,
int * iRet
), ( // lengths-follow list
int * iUnit, apireal * rcell, apireal * rvol,
int * iRet
) );
// ------------------------------------------------------------------
// mmdb_f_rborf_(..) fills or retrieves the fractionalising (RF) and
// orthogonalising (RO) 4x4 matrices, as well as the orthogonalisation
// code (LCode) in/from unit iUnit.
// If RO[1][1] (fortran notations, or RO[0] in C/C++) is set to 0.0
// then the matrices are retrieved and returned in RF and RO;
// otherwise RF and RO are stored in the unit.
// FORTRAN equivalent: subroutine MMDB_F_RBORF ( iUnit,RO,RF,
// ~~~~~~~~~~~~~~~~~~~ LCode,iRet )
// integer iUnit,LCode,iRet
// real RO(4,4),RF(4,4)
// Relation to the former RBRORF2 FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBRORF2 ( RO,RF,LCode )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_RBORF, mmdb_f_rborf,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * RO, // array for orthogonalising matrix
apireal * RF, // array for fractionalising matrix
int * LCode, // buffer for orthogonalisation code
int * iRet // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_NoMatrices if the
// orthogonalisation
// matrices were not
// calculated
), ( // lengths-in-structure list
int * iUnit, apireal * RO, apireal * RF,
int * LCode, int * iRet
), ( // lengths-follow list
int * iUnit, apireal * RO, apireal * RF,
int * LCode, int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_orthmat_(..) calculates matrices for standard orthogonalisations
// and cell volume.
// If Cell(1) is greater then zero, the existing cell parameters
// will be substituted. If new cell parameters differ substantially
// from the old ones, the returned value of Vol will be negative.
// FORTRAN equivalent: subroutine MMDB_F_OrthMat ( iUnit,Cell,Vol,
// ~~~~~~~~~~~~~~~~~~~ RRR,iRet
// integer iUnit,iRet
// real Cell(6),Vol,RRR(3,3,6)
// Relation to the former RBFRO1 FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine RBFRO1 ( Cell,Vol,RRR )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_ORTHMAT, mmdb_f_orthmat,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * Cell, // array of cell parameters:
// Cell(1) - a Cell(4) - alpha
// Cell(2) - b Cell(5) - beta
// Cell(3) - c Cell(6) - gamma
apireal * Vol, // returns cell volume
apireal * RRR, // array (3,3,6), returns
// orthogonalisation matrices
int * iRet // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_NoMatrices if the
// orthogonalisation
// matrices were not
// calculated
), ( // lengths-in-structure list
int * iUnit, apireal * Cell, apireal * Vol,
apireal * RRR, int * iRet
), ( // lengths-follow list
int * iUnit, apireal * Cell, apireal * Vol,
apireal * RRR, int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_cvanisou_(..) converts between crystallographic bs and
// orthogonal Us or the other way round.
// FORTRAN equivalent: subroutine MMDB_F_CVAnisou ( iUnit,U,iFlag,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iFlag,iRet
// real U(6)
// Relation to the former CVANISOU FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine CVANISOU ( U,iFlag )
//
// ** the unit number iUnit and buffer for the return code iRet
// have to be supplied.
FORTRAN_SUBR ( MMDB_F_CVANISOU, mmdb_f_cvanisou,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
apireal * U, // array of coordinates to convert
int * iFlag, // =0: convert from fract. to orthog.
// =1: convert from orthog. to fract.
int * iRet // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// RWBERR_NoMatrices if the
// orthogonalisation
// matrices were not
// calculated
), ( // lengths-in-structure list
int * iUnit, apireal * U, int * iFlag, int * iRet
), ( // lengths-follow list
int * iUnit, apireal * U, int * iFlag, int * iRet
)
);
// ------------------------------------------------------------------
// mmdb_f_wremark_(..) writes a remark line into data structure.
// Generally, it puts the line on its place according to a PDB
// keyword which should start the line. The line will be always the
// last one in its group (last remark with given number or without
// it, last JRNL record, last ATOM etc.). If the keyword is not
// recognized, the line is appended after the coordinate section.
// iRet will return same codes as those in mmdb_f_open1_(..) plus
// additional ones specified below.
// FORTRAN equivalent: subroutine MMDB_F_WRemark ( iUnit,Line,iRet )
// ~~~~~~~~~~~~~~~~~~~ integer iUnit,iRet
// character*(*) Line
// Relation to the former WRemark FORTRAN subroutine:
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// subroutine WRemark ( iUnit,Line )
//
// ** the buffer for return code iRet has to be supplied
FORTRAN_SUBR ( MMDB_F_WREMARK, mmdb_f_wremark,
( // lengths-at-end list
int * iUnit, // unit number; *iUnit<=0 means
// "the last mentioned unit"
fpstr Line, // line to be added
int * iRet, // return code:
// RWBERR_Ok - success
// RWBERR_NoChannel if unit
// iUnit was not
// initialized
// RWBERR_NoFile if unit
// has been disposed
// other return codea are those
// returned by mmdb_f_open1_(..)
int Line_len // fortran-hidden length of Line
), ( // lengths-in-structure list
int * iUnit, fpstr Line, int * iRet
), ( // lengths-follow list
int * iUnit, fpstr Line, int Line_len, int *iRet
)
);
/*
// ------------------------------------------------------------------
// rbrinv_(..) takes 4x4 real matrix A and returns its inverse in
// matrix AI.
// FORTRAN equivalent: subroutine RBRInv ( A,AI )
// ~~~~~~~~~~~~~~~~~~~ real A(4,4),AI(4,4)
FORTRAN_SUBR ( RBRINV, rbrinv,
( apireal * A, apireal * AI ),
( apireal * A, apireal * AI ),
( apireal * A, apireal * AI )
);
*/
/*
// ------------------------------------------------------------------
// res3to1_(..) returns the 3-character or 1-character residue
// codes. One of them should be supplied (with the other one set
// blank), the routine returns the other one.
// FORTRAN equivalent: subroutine Res3to1 ( ResNm3,resNm1 )
// ~~~~~~~~~~~~~~~~~~~ character*4 ResNm3
// cgaracter*1 ResNm1
FORTRAN_SUBR ( RES3TO1, res3to1,
( // lengths-at-end list
fpstr ResNm3, // 3-char name, 4th char
// will be set blank
fpstr ResNm1, // 1-char name
int ResNm3_len, // fortran-hidden length of ResNm3
int ResNm1_len // fortran-hidden length of ResNm3
), ( // lengths-in-structure list
fpstr ResNm3, fpstr ResNm1
), ( // lengths-follow list
fpstr ResNm3, int ResNm3_len,
fpstr ResNm1, int ResNm1_len
)
);
*/
// ------------------------------------------------------------------
// rberrstop_(..) checks the return code got from one of the above
// functions, and if it indicates an error, it issues the following
// type of message (example)
//
// *** RWBROOK error: point code unit function
// *** 12 -3 3 MMDB_F_Open
// *** file : input.pdb
// *** reason : cannot open a file
// *** Execution stopped.
//
// if iStop is set to 0, and one of the following type
//
// *** RWBROOK error: point code unit function
// *** 12 -3 3 MMDB_F_Open
// *** file : input.pdb
// *** reason : cannot open a file
// *** continue running, may crash ...
//
// if iStop is not null.
//
// iPlace (12 in the above samples) should be given a number which
// is unique through an application; it serves to the identifying
// the particular call which caused the problem. The return code
// (-3 in the above samples) is that what is back in the iRet
// parameter to the above functions. If iRet is set to RWBERR_Ok,
// rberrstop_(..) makes no action. If rberrstop_(..) is called
// immediately after a call to an RWBROOK function, e.g.
//
// call MMDB_F_Open ( FName,RWStat,FType,iUnit,iRet )
// call RBErrStop ( 12,iRet,iUnit,0 )
//
// then the name of the misfunctioned call (MMDB_F_Open in the above
// samples) will be identified automatically and correctly.
// FORTRAN equivalent: subroutine RBErrStop ( iPlace,iRet,
// ~~~~~~~~~~~~~~~~~~~ iUnit ,iStop )
// integer iUnit,iPlace,iRet,iStop
FORTRAN_SUBR ( RBERRSTOP, rberrstop,
( // lengths-at-end list
int * iPlace, // (unique) identificator inside an application
int * iRet, // return code to check
int * iUnit, // unit number
int * iStop // if 0 then stop if error
), ( // lengths-in-structure list
int * iPlace, int * iRet,
int * iUnit, int * iStop
), ( // lengths-follow list
int * iPlace, int * iRet,
int * iUnit, int * iStop
) );
// ------------------------------------------------------------------
// rbcheckerr_(..) represents a simplified call to rberrstop_(..).
// It will work properly only if rbcheckerr_(..) is called
// immediately after an API function to be checked:
//
// call MMDB_F_Open ( FName,RWStat,FType,iUnit,iRet )
// call RBCheckErr ( 12,0 )
//
// FORTRAN equivalent: subroutine RBCheckErr ( iPlace,iStop )
// ~~~~~~~~~~~~~~~~~~~ integer iPlace,iStop
FORTRAN_SUBR ( RBCHECKERR, rbcheckerr,
( // lengths-at-end list
int * iPlace, // (unique) identificator inside an application
int * iStop // if 0 then stop if error
), ( // lengths-in-structure list
int * iPlace, int * iStop
), ( // lengths-follow list
int * iPlace, int * iStop
) );
#endif
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