1 subroutine pre_wrtnoe(lfntop,filtop,mdrs,ndrs,idrs,rdrs) 2c 3 implicit none 4c 5 integer lfntop 6 character*(*) filtop 7 integer mdrs,ndrs 8 integer idrs(2,mdrs) 9 real*8 rdrs(5,mdrs) 10c 11 integer i,j 12 character*3 string 13c 14c write solute NOE restraints 15c 16 if(ndrs.gt.0) then 17 open(unit=lfntop,file=filtop(1:index(filtop,' ')-1), 18 + form='formatted',status='unknown',err=9999) 19 9 continue 20 read(lfntop,100,end=10,err=9999) string 21 100 format(a3) 22 if(string.ne.'noe') goto 9 23 goto 11 24 10 continue 25 write(lfntop,101) 26 101 format('noe') 27 11 continue 28 write(lfntop,1000) ndrs 29 1000 format(i5) 30 do 1 j=1,ndrs 31 write(lfntop,1001) 32 + (idrs(i,j),i=1,2),(rdrs(i,j),i=1,5) 33 1001 format(2i10,3f12.6,/,20x,2e12.5) 34 1 continue 35 close(unit=lfntop) 36 endif 37c 38 return 39c 40 9999 continue 41 call md_abort('Could not open filtop to write noe',0) 42 return 43 end 44c $Id$ 45