[流程控制] do循环

program PDBtodata


implicit none

character chr1*6,chr2*2,chr3*6,chr4*4,chr5*8,header*80,atmnam*8,ww*200,xx*80,cc*80,&
vv*80,nn*80,sss*100
  character elmname*3,tt*5
  character filename*12,kk*50,jj*200
character*10 bb(3)
  integer i,j,atomtypes,atomtyp,atomser,natom,nf,R,zz,o,gg,mm,n(9),ntype,ios
  integer:: date_time(8)
  real(kind=8) a,b,c,xlo,xhi,ylo,yhi,zlo,zhi,alpha,beta,gamma,&
  xy,xz,yz,charge,mass(1:7),lx,ly,lz,x,y,z,q,qq,ff
real(kind=8), parameter :: pi=3.1415926

write(*,*)'filename: '
  read(*,*)filename
open(5,file=filename,status='old')
   open(6,file='105.data')
    open(7,file='data')
open(8,file='da2222ta')
open(9,file='da333333ta')
open(15,file='dqa')
open(20,file='fort.7',status='old')

write(6,*)


   xlo=0.0
   ylo=0.0
   zlo=0.0
   mass=0.0
   atomtyp=0
   q=0.0

read(5,*)
read(5,*)
read(5,*)chr3,a,b,c,alpha,beta,gamma,chr4
alpha=(alpha/180.0)*Pi
        beta=(beta/180.0)*Pi
        gamma=(gamma/180.0)*Pi
        lx=a
        xy=b*dcos(gamma)
        xz=c*dcos(beta)
        ly=dsqrt(b*b-xy*xy)
        yz=(b*c*dcos(alpha)-xy*xz)/ly
        lz=dsqrt(c*c-xz*xz-yz*yz)
        xhi=lx
        yhi=ly
        zhi=lz
write(6,*)'1','    1000cddd'
        write(6,*)xlo,xhi,'xlo xhi'
        write(6,*)ylo,yhi,'ylo yhi'
        write(6,*)zlo,zhi,'zlo zhi'
        write(6,*)
        write(6,*)xy,xz,yz,'xy xz yz'
        write(6,*)
mass(1)=12.011150
        mass(2)=1.007970
        mass(3)=15.999400
        mass(4)=14.006700
        mass(7)=26.981539
        write(6,*)'Masses'
        write(6,*)
        do i=1,6

read(5,*)

enddo
write(6,*)'1','    1000cddd'
do

read(5,"(a)")jj
if(index(jj,"ATOM") > 0) then
i=i+1
read(jj(32:),"(a)")kk
kk=adjustl(kk)

read(kk,*)x,y,z,ff,charge,elmname

if (index(elmname,"C") > 0)   then
           atomtyp=1
           
         else if (index(elmname,"H") > 0) then
           atomtyp=2
         
         else if (index(elmname,"O") > 0) then
           atomtyp=3

         else if (index(elmname,"N") > 0) then

         else if (index(elmname,"Al") > 0) then
           atomtyp=5




         write(9,500)i,atomtyp,q,x,y,z


endif
endif

enddo




200 FORMAT(I6,A8)
300 FORMAT(I6,A12)
500 FORMAT(I6,I3,F9.6,3F15.9)

close(5)
close(6)

if(.true.) then
open(22,file='105.data')
write(22,*)'1','    1000cddd'

endif


end