!+ Specification and control of Amber's Input/Output !+ R. Luo added pqr support ! File names character(len=512) groupbuffer character(len=80) mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmr, mincor, & vecs, radii, freqe,redir(8), & rstdip,mddip,inpdip,groups,gpes, & cpin, cpout, cprestrt, & pqr & !#ifdef MMTSB ! ,mmtsb_setup_file & !#endif !cnt N.TAKADA: For MDM !#ifdef MDM_PDB ! ,mdpdb & !#endif !cnt N.TAKADA: For MDM ; ! line terminator for free-form version character owrite common /files/ groupbuffer, mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmr, mincor, & vecs, radii, freqe, owrite, & rstdip,mddip,inpdip,groups,gpes, & cpin, cpout, cprestrt, & pqr & !#ifdef MMTSB ! ,mmtsb_setup_file & !#endif !cnt N.TAKADA: For MDM !#ifdef MDM_PDB ! ,mdpdb & !#endif !cnt N.TAKADA: For MDM ; ! line terminator for free-form version ! put this in a seperate common block to stop the compiler from ! complaining about misalignment integer numgroup common/nmgrp/ numgroup ! File units ! An I/O Unit resource manager does not exist. integer MDCRD_UNIT integer MDEN_UNIT integer MDINFO_UNIT integer MDVEL_UNIT parameter ( MDINFO_UNIT = 7 ) parameter ( MDCRD_UNIT = 12 ) parameter ( MDEN_UNIT = 15 ) parameter ( MDVEL_UNIT = 13 ) integer, parameter :: CNSTPH_UNIT = 18, CPOUT_UNIT = 19 integer, parameter :: PQR_UNIT = 20 ! 18 was picked because CNSTPH uses it; conflicts are not expected. !integer MMTSB_UNIT !parameter ( MMTSB_UNIT = 18 ) ! File related controls and options character(len=80) title,title1 common/runhed/ title, title1 logical mdin_pb & !#ifdef MDM_MD ! ,mdin_mdm & !#endif !#ifdef MDM_PDB ! ,mdin_pdb & !#endif ; ! line terminator for free-form version common/mdin_flags/mdin_pb & !#ifdef MDM_MD ! ,mdin_mdm & !#endif !#ifdef MDM_PDB ! ,mdin_pdb & !#endif ; ! line terminator for free-form version integer BC_HULP ! size in integers of common HULP parameter ( BC_HULP = 9 ) integer ntpr,ntwr,ntwx,ntwv,ntwe,ntpp,ioutfm,ntwprt,ntave & !#ifdef MDM_MD ! ,mdm_nstep & !#endif ; ! line terminator for free-form version common/hulp/ntpr,ntwr,ntwx,ntwv,ntwe,ntpp,ioutfm,ntwprt,ntave & !#ifdef MDM_MD ! ! this variable is last in the common and does not increment BC_HULP ! ,mdm_nstep & !#endif ; ! line terminator for free-form version ! NMRRDR : Contains information about input/output file redirection ! REDIR and IREDIR contain information regarding ! LISTIN, LISTOUT, READNMR, NOESY, SHIFTS, DUMPAVE, ! PCSHIFT and DIPOLE respectively. If IREDIR(I) > 0, ! then that input/output has been redirected. integer iredir(8) common/nmrrdr/redir,iredir