1c 2c 3c ################################################### 4c ## COPYRIGHT (C) 1996 by Jay William Ponder ## 5c ## All Rights Reserved ## 6c ################################################### 7c 8c ################################################################ 9c ## ## 10c ## subroutine getref -- get structure from reference area ## 11c ## ## 12c ################################################################ 13c 14c 15c "getref" copies structure information from the reference area 16c into the standard variables for the current system structure 17c 18c 19 subroutine getref (iref) 20 use atomid 21 use atoms 22 use boxes 23 use couple 24 use files 25 use refer 26 use titles 27 implicit none 28 integer i,j,iref 29c 30c 31c retrieve the filename and title line for the structure 32c 33 filename = reffile(iref) 34 leng = refleng(iref) 35 title = reftitle(iref) 36 ltitle = refltitle(iref) 37c 38c retrieve the coordinates, type and connectivity of each atom 39c 40 n = nref(iref) 41 do i = 1, n 42 name(i) = refnam(i,iref) 43 x(i) = xref(i,iref) 44 y(i) = yref(i,iref) 45 z(i) = zref(i,iref) 46 type(i) = reftyp(i,iref) 47 n12(i) = n12ref(i,iref) 48 do j = 1, n12(i) 49 i12(j,i) = i12ref(j,i,iref) 50 end do 51 end do 52c 53c retrieve any unit cell parameters defining a periodic box 54c 55 xbox = xboxref(iref) 56 ybox = yboxref(iref) 57 zbox = zboxref(iref) 58 alpha = alpharef(iref) 59 beta = betaref(iref) 60 gamma = gammaref(iref) 61 return 62 end 63