PROGRAM config2pdb
C     Program to convert config format file of Li Ju to .pdb file.
      IMPLICIT DOUBLE PRECISION (A-H,O-Z)
      PARAMETER (NM=100000)
      DIMENSION SX(NM),SY(NM),SZ(NM),H(3,3),X(NM),Y(NM),Z(NM)
      DIMENSION NTYPE(NM)
      CHARACTER NAME(NM)*2,NAME_PDB*60,NAME_CONFIG*60,BUF*100
      DATA LP_CONFIG,LP_PDB /25,26/
      
      PRINT *,'Input name of the config file (J.L. format):'
      READ (*,'(A60)') NAME_CONFIG
      OPEN (UNIT=LP_CONFIG,STATUS='UNKNOWN',FORM='UNFORMATTED',
     A      FILE=NAME_CONFIG)
      READ (LP_CONFIG) N
      READ (LP_CONFIG) (NTYPE(I),I=1,N)
      READ (LP_CONFIG) ((H(I,J),J=1,3), I=1,3)
      READ (LP_CONFIG) (SX(I),SY(I),SZ(I),I=1,N)
      CLOSE (LP_CONFIG)

      DO I=1,N
      X(I) = H(1,1)*SX(I)+H(2,1)*SY(I)+H(3,1)*SZ(I)
      Y(I) = H(1,2)*SX(I)+H(2,2)*SY(I)+H(3,2)*SZ(I)
      Z(I) = H(1,3)*SX(I)+H(2,3)*SY(I)+H(3,3)*SZ(I)
      IF (NTYPE(I).EQ.1) NAME(I)='Si'
      IF (NTYPE(I).EQ.2) NAME(I)='C '
      ENDDO
      
      PRINT *,'Input name of the .pdb file:'
      READ (*,'(A60)') NAME_PDB
      OPEN (UNIT=LP_PDB,STATUS='UNKNOWN',FORM='FORMATTED',
     A      FILE=NAME_PDB)

C     Header:
      BUF = 'HEADER    CONVERTED FROM CONFIG FILE '//
     A      NAME_CONFIG(1:INDEX(NAME_CONFIG,' ')-1) //
     A      ' BY config2pdb <Ju Li>.'
      WRITE(LP_PDB,'(A100)') BUF

C     H matrix in footnote -1 and 0:
      WRITE(LP_PDB,
     A '("FTNOTE  -1  H-MATRIX(11,12,13,21,22,23,31,32,33):")')
      WRITE(LP_PDB,'(A10,9F8.3)')
     A 'FTNOTE   0',
     A H(1,1),H(1,2),H(1,3),H(2,1),H(2,2),H(2,3),H(3,1),H(3,2),H(3,3)

C     Crystal Dimensions:
      WRITE(LP_PDB,'(A7,3(F8.3,1X),A36)') 
     A             'CRYST1 ',H(1,1),H(2,2),H(3,3),
     A             '90.000 90.000 90.000 P 1           1'

C     Atom positions:
      WRITE(LP_PDB,111)  (I,NAME(I),' 1',X(I),Y(I),Z(I),I=1,N)
 111  FORMAT('ATOM  ',I5,1X,A2,10X,A2,4X,3F8.3)

      CLOSE(LP_PDB)
      
      STOP
      END