【正文】 FUNCTION RAN2(IDUM) INTEGER idum,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV REAL ran2,AM,EPS,RNMX PARAMETER (IM1=2147483563,IM2=2147483399,AM=1./IM1,IMM1=IM11, *IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211,IR2=3791, *NTAB=32,NDIV=1+IMM1/NTAB,EPS=,RNMX=) INTEGER idum2,j,k,iv(NTAB),iy SAVE iv,iy,idum2 DATA idum2/123456789/, iv/NTAB*0/, iy/0/ if () then idum=max(idum,1) idum2=idum do 11 j=NTAB+8,1,1 k=idum/IQ1 idum=IA1*(idumk*IQ1)k*IR1 if () idum=idum+IM1 if () iv(j)=idum11 continue iy=iv(1) endif k=idum/IQ1 idum=IA1*(idumk*IQ1)k*IR1 if () idum=idum+IM1 k=idum2/IQ2 idum2=IA2*(。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。*amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。 (targetzzc(im))**2)* if()then* goto 1022* endif1032 continue goto 1042 endif 1022 continue1012 continue1002 continue1042 xfinal=targetx yfinal=targety zfinal=targetz endif endsubroutine*amp。 (targetzzc(im))**2) if()then goto 1022 endif endif* if()then* do 1032 im=1,Tatom* dis2=sqrt((targetxxc(im))**2+* amp。 (targetzztemp)**2) if()then do 1032 im=1,Tatom if()then dis2=sqrt((targetxxc(im))**2+ amp。 (targetzzc(im))**2)* if()then* goto 1021* endif1031 continue goto 1041 endif 1021 continue1011 continue1001 continue1041 xfinal=targetx yfinal=targety zfinal=targetz else ia=20 ib=20 ic=1 minlbond= maxlbond=lbond+ search_step= do 1002 j=ja,jb,jc do 1012 i=ia,ib,ic do 1022 k=20,20 targetx=xtemp+search_step*i targety=ytemp+search_step*j targetz=ztemp+search_step*k dis1=sqrt((targetxxtemp)**2+ amp。 (targetzzc(im))**2) if()then goto 1021 endif endif* if()then* do 1031 im=1,Tatom* dis2=sqrt((targetxxc(im))**2+* amp。 (targetzztemp)**2) if()then do 1031 im=1,Tatom if()then dis2=sqrt((targetxxc(im))**2+ amp。 (targetzzc(im))**2) if()then goto 1020 endif endif* if()then* goto 1020* endif1030 continue goto 1040 endif 1020 continue1010 continue1000 continue1040 xfinal=targetx yfinal=targety zfinal=targetz elseif(+5)then ia=20 ib=0 ic=1 minlbond= maxlbond=lbond+ search_step= do 1001 i=ia,ib,ic do 1011 j=ja,jb,jc do 1021 k=20,20 targetx=xtemp+search_step*i targety=ytemp+search_step*j targetz=ztemp+search_step*k dis1=sqrt((targetxxtemp)**2+ amp。 (targetzztemp)**2) if()then do 1030 im=1,Tatom if()then dis2=sqrt((targetxxc(im))**2+ amp。)* do 3012 i=1,14* write(3011,*)(center(i,j),j=1,2)*3012 continue* close(3011) lc=1000 xcenter=0 ycenter=0 do 3020 i=1,14 lct=sqrt((xtempcenter(i,1))**2+(ytempcenter(i,2))**2) if ()then lc=lct xcenter=center(i,1) ycenter=center(i,2) endif3020 continue if()then ja=20 jb=0 jc=1 jd=j else ja=20 jb=0 jc=1 jd=j endif if()then ia=20 ib=0 ic=1 minlbond= maxlbond=lbond+ search_step= do 1000 i=ia,ib,ic do 1010 j=ja,jb,jc do 1020 k=20,20 targetx=xtemp+search_step*i targety=ytemp+search_step*j targetz=ztemp+search_step*k dis1=sqrt((targetxxtemp)**2+ amp。,access=39。) do 3010 i=1,14 read(3000,*)(center(i,j),j=1,2)3010 continue close(3000)* open(3011,file=39。,status=39。 xfinal,yfinal,zfinal) integer natom parameter(natom=15000) real search_step,lbond,minlbond,maxlbond double precision xtemp,ytemp,ztemp,targetx,targety,targetz double precision dis1,dis2,xc(natom),yc(natom),zc(natom) double precision xfinal,yfinal,zfinal double precision center(14,2),xcenter,ycenter,lc,lct integer ia,ib,ic,ja,jb,jc integer Tatom,Temp_SN****************************************************************** difine global variable***************************************************************** mon xc,yc,zc********************************************************************************************************************************** open(3000,file=39。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。* add new atom*amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。*amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。amp。39。***********************************************39。) do 52 i=1,kjishu write(51,999)int(Ohydroxy(i,1)),Ohydroxy(i,2), amp。,access=39。 subroutine HO_list(Ohydroxy,Ohydroxy_SN,kjishu) integer nho,natom,natom0 parameter (natom=15000,natom0=9992,nho=2319) integer kjishu,Ohydroxy_SN(nho) double precision Ohydroxy(nho,4)******************************************************************** declare the global varialbe********************************