1 subroutine ana_wrtxyz(lfnxxx,filxxx,sgmnam,isel,xs,qs, 2 + iwsel,xw,logs,logw,ndxw) 3c 4c $Id$ 5c 6 implicit none 7c 8#include "ana_common.fh" 9c 10 character*16 sgmnam(msa) 11 integer isel(msa),iwsel(mwm),ndxw(nwm) 12 integer lfnxxx 13 real*8 xs(msa,3),qs(msa),xw(mwm,mwa,3) 14 character*255 filxxx 15 logical logs,logw 16 character*2 atom 17c 18 integer i,j,k,length 19c 20 if(me.eq.0) then 21c 22 length=index(filxxx,' ')-1 23 open(unit=lfnxxx,file=filxxx(1:length),form='formatted', 24 + status='unknown') 25c 26 rewind(lfnxxx) 27c 28 write(lfnxxx,1000) nsa 29 1000 format('* Coordinates in XYZ format',/,i5) 30 if(logs) then 31 do 1 i=1,nsa 32 if(isel(i).gt.0) then 33 atom=sgmnam(i)(6:7) 34 if(atom(1:1).eq.'1') atom(1:1)=' ' 35 if(atom(1:1).eq.'2') atom(1:1)=' ' 36 if(atom(1:1).eq.'3') atom(1:1)=' ' 37 if(atom(1:1).eq.'4') atom(1:1)=' ' 38 if(atom(1:1).eq.'5') atom(1:1)=' ' 39 if(atom(1:1).eq.'6') atom(1:1)=' ' 40 if(atom(1:1).eq.'7') atom(1:1)=' ' 41 if(atom(1:1).eq.'8') atom(1:1)=' ' 42 if(atom(1:1).eq.'9') atom(1:1)=' ' 43 if(atom(1:1).eq.'0') atom(1:1)=' ' 44 if(atom(1:1).eq.' ') atom=atom(2:2)//' ' 45 write(lfnxxx,1001) atom,(1.0d1*xs(i,k),k=1,3) 46 1001 format(a2,3f12.6) 47 endif 48 1 continue 49 else 50 do 2 i=1,nsa 51 atom=sgmnam(i)(6:7) 52 if(atom(1:1).eq.'1') atom(1:1)=' ' 53 if(atom(1:1).eq.'2') atom(1:1)=' ' 54 if(atom(1:1).eq.'3') atom(1:1)=' ' 55 if(atom(1:1).eq.'4') atom(1:1)=' ' 56 if(atom(1:1).eq.'5') atom(1:1)=' ' 57 if(atom(1:1).eq.'6') atom(1:1)=' ' 58 if(atom(1:1).eq.'7') atom(1:1)=' ' 59 if(atom(1:1).eq.'8') atom(1:1)=' ' 60 if(atom(1:1).eq.'9') atom(1:1)=' ' 61 if(atom(1:1).eq.'0') atom(1:1)=' ' 62 if(atom(1:1).eq.' ') atom=atom(2:2)//' ' 63 write(lfnxxx,1001) atom,(1.0d1*xs(i,k),k=1,3) 64 2 continue 65 endif 66c 67 if(logw) then 68 do 3 i=1,nwm 69 if(iwsel(i).ne.0) then 70 do 4 j=1,nwa 71 atom=wnam(j)(6:7) 72 if(atom(1:1).eq.'1') atom(1:1)=' ' 73 if(atom(1:1).eq.'2') atom(1:1)=' ' 74 if(atom(1:1).eq.'3') atom(1:1)=' ' 75 if(atom(1:1).eq.'4') atom(1:1)=' ' 76 if(atom(1:1).eq.'5') atom(1:1)=' ' 77 if(atom(1:1).eq.'6') atom(1:1)=' ' 78 if(atom(1:1).eq.'7') atom(1:1)=' ' 79 if(atom(1:1).eq.'8') atom(1:1)=' ' 80 if(atom(1:1).eq.'9') atom(1:1)=' ' 81 if(atom(1:1).eq.'0') atom(1:1)=' ' 82 if(atom(1:1).eq.' ') atom=atom(2:2)//' ' 83 write(lfnxxx,1001) atom,(1.0d1*xw(i,j,k),k=1,3) 84 4 continue 85 endif 86 3 continue 87 endif 88c 89 close(unit=lfnxxx) 90c 91 length=index(filxxx,' ')-1 92 open(unit=lfnxxx,file=filxxx(1:length)//'q',form='formatted', 93 + status='unknown') 94c 95 rewind(lfnxxx) 96c 97 write(lfnxxx,1002) nsa,1,box 98 1002 format(i7,i3,3f12.6) 99 if(logs) then 100 do 5 i=1,nsa 101 if(isel(i).gt.0) then 102 atom=sgmnam(i)(6:7) 103 if(atom(1:1).eq.'1') atom(1:1)=' ' 104 if(atom(1:1).eq.'2') atom(1:1)=' ' 105 if(atom(1:1).eq.'3') atom(1:1)=' ' 106 if(atom(1:1).eq.'4') atom(1:1)=' ' 107 if(atom(1:1).eq.'5') atom(1:1)=' ' 108 if(atom(1:1).eq.'6') atom(1:1)=' ' 109 if(atom(1:1).eq.'7') atom(1:1)=' ' 110 if(atom(1:1).eq.'8') atom(1:1)=' ' 111 if(atom(1:1).eq.'9') atom(1:1)=' ' 112 if(atom(1:1).eq.'0') atom(1:1)=' ' 113 if(atom(1:1).eq.' ') atom=atom(2:2)//' ' 114 write(lfnxxx,1003) atom,(1.0d1*xs(i,k),k=1,3),qs(i) 115 1003 format(a2,4f12.6) 116 endif 117 5 continue 118 else 119 do 6 i=1,nsa 120 atom=sgmnam(i)(6:7) 121 if(atom(1:1).eq.'1') atom(1:1)=' ' 122 if(atom(1:1).eq.'2') atom(1:1)=' ' 123 if(atom(1:1).eq.'3') atom(1:1)=' ' 124 if(atom(1:1).eq.'4') atom(1:1)=' ' 125 if(atom(1:1).eq.'5') atom(1:1)=' ' 126 if(atom(1:1).eq.'6') atom(1:1)=' ' 127 if(atom(1:1).eq.'7') atom(1:1)=' ' 128 if(atom(1:1).eq.'8') atom(1:1)=' ' 129 if(atom(1:1).eq.'9') atom(1:1)=' ' 130 if(atom(1:1).eq.'0') atom(1:1)=' ' 131 if(atom(1:1).eq.' ') atom=atom(2:2)//' ' 132 write(lfnxxx,1003) atom,(1.0d1*xs(i,k),k=1,3),qs(i) 133 6 continue 134 endif 135c 136 close(unit=lfnxxx) 137c 138 endif 139c 140 return 141 end 142