pdb2ms.f

来自「最经典的分子对结软件」· F 代码 · 共 145 行

       PROGRAM PDB2MS

***********************************************
* converts pdb files into ms format files (ACG)
***********************************************

*	reads  unit 1 receptor pdb file
*	reads  unit 2 receptor exclude pdb file (what should not be surfaced)
*	writes unit 3 ms input format


       INTEGER MSTYPE ! atom type for ms file

       INTEGER RESNUM(2) ! residue number data
    
       REAL * 8 COORD(3), TYPE

       CHARACTER * 80 CRAP, CRAP2, CRAP3, CRAP4 ! hold redundant data
       CHARACTER * 6 DATA !determines start of atom data      
       CHARACTER * 80 MOLFILE, MSFILE ! filenames 
       CHARACTER * 3 MOLTYPE(2) ! atom type data
       CHARACTER * 3 RESNAME(2) ! residue name data

************************************************************
*  open pdb files and new ms file - units assigned by 
*  controlling script ms.
************************************************************

       OPEN (UNIT=1,STATUS='OLD',FORM='FORMATTED')

       OPEN (UNIT=2,STATUS='OLD',FORM='FORMATTED')

       OPEN (UNIT=3,STATUS='UNKNOWN',FORM='FORMATTED')

***************************************************
* read in atom data until terminal data reached     
*
* full pdb file first
*
***************************************************


2000  READ(1,'(A6)', END=3000) DATA


      IF  (DATA(1:4) .EQ. 'ATOM' .OR. DATA .EQ. 'HETATM') THEN
    
          BACKSPACE(UNIT=1)

          READ (1,'(A13,A3,A1,A3,A2,I4,A4,3F8.3)') 
     &    CRAP, MOLTYPE(1), CRAP2, RESNAME(1), CRAP3, RESNUM(1),
     &    CRAP4, COORD(1), COORD(2), COORD(3) 


****************************************
* determine ms type from mol type
****************************************
          
          IF (MOLTYPE(1)(1:1) .EQ. 'H') MSTYPE = 1 
          IF (MOLTYPE(1)(1:1) .EQ. 'C') MSTYPE = 2 
          IF (MOLTYPE(1)(1:1) .EQ. 'N') MSTYPE = 3 
          IF (MOLTYPE(1)(1:1) .EQ. 'O') MSTYPE = 4  
          IF (MOLTYPE(1)(1:1) .EQ. 'F') MSTYPE = 5 
          IF (MOLTYPE(1)(1:1) .EQ. 'P') MSTYPE = 6  
          IF (MOLTYPE(1)(1:1) .EQ. 'S') MSTYPE = 7 
          IF (MOLTYPE(1)(1:2) .EQ. 'Cl') MSTYPE = 8 
          IF (MOLTYPE(1)(1:2) .EQ. 'Br') MSTYPE = 9
          IF (MOLTYPE(1)(1:1) .EQ. 'I') MSTYPE = 10 

      ELSE 

****************************************
* read next line if no atom data found
****************************************


          GOTO 2000

      END IF


****************************
* read exclusion data
****************************


4000  READ(2,'(A6)',END=5000) DATA


      IF  (DATA(1:4) .EQ. 'ATOM' .OR. DATA .EQ. 'HETATM') THEN
    
        BACKSPACE(UNIT=2)

        READ (2,'(A13,A3,A1,A3,A2,I4)',END=3000) 
     &  CRAP, MOLTYPE(2), CRAP2, RESNAME(2), CRAP3, RESNUM(2)

      ELSE

          GOTO 4000 

      END IF


********************************************************
* write data to ms file in the required format
********************************************************

*********************************************************
* exclude from surface but include in collision check
*********************************************************

5000    IF ( MOLTYPE(1) .EQ. MOLTYPE(2) .AND. RESNUM(1) .EQ. 
     &         RESNUM(2) .AND. RESNAME(1) .EQ. RESNAME(2)) THEN

        WRITE(3,'(3F10.5,3I5)') COORD(1), COORD(2), COORD(3),
     &                                MSTYPE, 1, 1

*********************************************************
* include in calculation and rewind exclusion file
*
* rewind requires until match made
*********************************************************

        ELSE

          BACKSPACE(UNIT=2)

          WRITE(3,'(3F10.5,3I5)') COORD(1), COORD(2), COORD(3),
     &                                 MSTYPE, 2, 1

        END IF

       GOTO 2000

  


3000   CLOSE (UNIT=1)
       CLOSE (UNIT=2)
       CLOSE (UNIT=3)



      END