1c 2c 3c ################################################### 4c ## COPYRIGHT (C) 2012 by Jay William Ponder ## 5c ## All Rights Reserved ## 6c ################################################### 7c 8c ######################################################## 9c ## ## 10c ## subroutine getmol -- get a MDL MOL format file ## 11c ## ## 12c ######################################################## 13c 14c 15c "getmol" asks for a MDL MOL molecule file name, 16c then reads the coordinates from the file 17c 18c 19 subroutine getmol 20 use files 21 use inform 22 use iounit 23 implicit none 24 integer imdl,nask 25 integer freeunit 26 logical exist 27 character*240 mdlfile 28c 29c 30c try to get a filename from the command line arguments 31c 32 call nextarg (mdlfile,exist) 33 if (exist) then 34 call basefile (mdlfile) 35 call suffix (mdlfile,'mol','old') 36 inquire (file=mdlfile,exist=exist) 37 end if 38c 39c ask for the user specified input structure filename 40c 41 nask = 0 42 do while (.not.exist .and. nask.lt.maxask) 43 nask = nask + 1 44 write (iout,10) 45 10 format (/,' Enter a MDL MOL File Name : ',$) 46 read (input,20) mdlfile 47 20 format (a240) 48 call basefile (mdlfile) 49 call suffix (mdlfile,'mol','old') 50 inquire (file=mdlfile,exist=exist) 51 end do 52 if (.not. exist) call fatal 53c 54c first open and then read the MDL MOL coordinates file 55c 56 imdl = freeunit () 57 open (unit=imdl,file=mdlfile,status='old') 58 rewind (unit=imdl) 59 call readmol (imdl) 60 close (unit=imdl) 61 return 62 end 63