1 subroutine argos_diana_hbond_init(snam,ibnd,ihbnd) 2c 3c $Id: argos_diana_hbond.F 4c 5 implicit none 6c 7#include "argos_diana_common.fh" 8#include "argos_diana_params.fh" 9c 10 character*16 snam(msa) 11 integer ibnd(msb,2),ihbnd(msa) 12c 13 integer i,j,k 14c 15 if(np.gt.1) 16 + call md_abort('h-bond analysis on single processor only',0) 17c 18 do 1 i=1,nsa 19 ihbnd(i)=0 20 1 continue 21c 22 do 2 j=1,2 23 do 3 i=1,msb 24 if(snam(ibnd(i,j))(6:7).eq.' O'.or. 25 + snam(ibnd(i,j))(6:7).eq.' N'.or. 26 + snam(ibnd(i,j))(6:7).eq.' S') ihbnd(ibnd(i,j))=-1 27 3 continue 28 2 continue 29c 30 do 4 j=1,2 31 k=2 32 if(j.eq.2) k=1 33 do 5 i=1,msb 34 if(ihbnd(ibnd(i,k)).eq.-1) then 35 if(snam(ibnd(i,j))(6:7).eq.' H'.or. 36 + snam(ibnd(i,j))(6:7).eq.'2H'.or. 37 + snam(ibnd(i,j))(6:7).eq.'3H'.or. 38 + snam(ibnd(i,j))(6:7).eq.'4H'.or. 39 + snam(ibnd(i,j))(6:7).eq.'5H'.or. 40 + snam(ibnd(i,j))(6:7).eq.'6H'.or. 41 + snam(ibnd(i,j))(6:7).eq.'7H'.or. 42 + snam(ibnd(i,j))(6:7).eq.'8H'.or. 43 + snam(ibnd(i,j))(6:7).eq.'9H') ihbnd(ibnd(i,j))=ibnd(i,k) 44 endif 45 5 continue 46 4 continue 47c 48 do 6 i=1,nwa 49 ihbndw(i)=0 50 6 continue 51c 52 do 7 j=1,2 53 do 8 i=1,mwb 54 if(wnam(ibndw(i,j))(6:7).eq.' O'.or. 55 + wnam(ibndw(i,j))(6:7).eq.' N'.or. 56 + wnam(ibndw(i,j))(6:7).eq.' S') ihbndw(ibnd(i,j))=-1 57 8 continue 58 7 continue 59c 60 do 9 j=1,2 61 k=2 62 if(j.eq.2) k=1 63 do 10 i=1,mwb 64 if(ihbndw(ibndw(i,k)).eq.-1) then 65 if(wnam(ibndw(i,j))(6:7).eq.' H'.or. 66 + wnam(ibndw(i,j))(6:7).eq.'2H'.or. 67 + wnam(ibndw(i,j))(6:7).eq.'3H'.or. 68 + wnam(ibndw(i,j))(6:7).eq.'4H'.or. 69 + wnam(ibndw(i,j))(6:7).eq.'5H'.or. 70 + wnam(ibndw(i,j))(6:7).eq.'6H'.or. 71 + wnam(ibndw(i,j))(6:7).eq.'7H'.or. 72 + wnam(ibndw(i,j))(6:7).eq.'8H'.or. 73 + wnam(ibndw(i,j))(6:7).eq.'9H') ihbndw(ibndw(i,j))=ibndw(i,k) 74 endif 75 10 continue 76 9 continue 77c 78 return 79 end 80