!************************************************************************ ! AMBER ** ! ** ! Copyright (c) 1986, 1991, 1995 ** ! Regents of the University of California ** ! All Rights Reserved. ** ! ** ! This software provided pursuant to a license agreement containing ** ! restrictions on its disclosure, duplication, and use. This software ** ! contains confidential and proprietary information, and may not be ** ! extracted or distributed, in whole or in part, for any purpose ** ! whatsoever, without the express written permission of the authors. ** ! This notice, and the associated author list, must be attached to ** ! all copies, or extracts, of this software. Any additional ** ! restrictions set forth in the license agreement also apply to this ** ! software. ** !************************************************************************ !+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !+ [Enter a one-line description of subroutine grpprj here] subroutine grpprj(b,vect,freq,nint,ncart,nvect) implicit double precision (a-h,o-z) # include "anal.h" dimension b(ncart,nint),vect(ncart,nvect),freq(*) dimension prjct(2000) if(nint > 2000) then write(6,100) nint call mexit(6, 1) end if ! --- here start big loop over all eigenvectors do 10 ivec= ibeg,iend ! --- zero out all arrays do 15 izero = 1,nint prjct(izero) = 0.00d0 15 continue ! --- calculate the projection do 25 l=1,nint do 20 k = 1,ncart 20 prjct(l) = prjct(l) + vect(k,ivec)*b(k,l) 25 continue ! --- here do sort then print write(6,110) ivec,freq(ivec) write(6,111) write(6,112) ip = 1 do 200 i=1,nrgrp r = prjct(ip)*prjct(ip) + prjct(ip+1)*prjct(ip+1) & + prjct(ip+2)*prjct(ip+2) r = dsqrt(r) write(6,120) i,(prjct(lprt),lprt=ip,ip+2),r & , (prjct(jprt),jprt=ip+3,ip+5) ip = ip+6 200 continue 10 continue return 100 format(' nint > 2000 ... stop... nint =',i10) 110 format(/ /' NORMAL MODE ',i3,' WITH FREQUENCY =',f12.4/) 111 format(27x,'TRANSLATION',27x,'ROTATION') 112 format(17x,'X',9x,'Y',9x,'Z',9x,'R',9x,'X',9x,'Y',9x,'Z') 120 format(' group',i5,7(2x,f8.3)) end subroutine grpprj