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Interatomic Distance Measurement Program in Fortran

This Fortran program reads atomic coordinates from a file to calculate interatomic distances, specifically measuring from the Asp113:OD1 atom to all other atoms in a protein structure. The program includes file handling for input and output, allowing for efficient data processing. It utilizes an IF statement to identify the longest distance from Asp113:OD1 to any other atom. Results are printed to an output file and must be emailed along with the Fortran source code to meet assignment requirements.

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Interatomic Distance Measurement Program in Fortran

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  1. File Folder at CBB: /pub/FOR/ dist1.f C C BASIC: Interatomics Distance Measurement C REAL CA(3), CB(3), DIST C------------------------------------ READ(*,*) (CA(J),J=1,3) READ(*,*) (CB(J),J=1,3) C----------------------------------------- DIST=SQRT((CA(1)-CB(1))**2 + (CA(2) 1 -CB(2))**2 + (CA(3)-CB(3))**2 ) C----------------------------------------- WRITE(*,102) DIST 02 FORMAT(' DISTANCE IS = ',3X,F10.3) STOP END A B

  2. dist2.f C------------------------------------ C 2D ARRAY C------------------------------------ REAL CA(3), CB(1000,3), DIST NATOM=100 C------------------------------------ READ(*,*) (CA(J),J=1,3) C---------------------------------------- DO I=1,NATOM READ(*,*) (CB(I,J),J=1,3) ENDDO C----------------------------------------- DO I=1,NATOM DIST=SQRT((CA(1)-CB(I,1))**2 + (CA(2) 1 -CB(I,2))**2 + (CA(3)-CB(I,3))**2 ) WRITE(*,102) I, DIST ENDDO 102 FORMAT(I5,3X,F10.3) STOP END B1 A B2 B3 B4 . . .

  3. dist3.f C------------------------------------ C FILE HANDLING C------------------------------------ REAL CA(3), CB(1000,3), DIST NATOM=100 OPEN(Unit=10,File='dist3.inp',Status='Old') READ(10,*) (CA(J),J=1,3) DO I=1,NATOM READ(10,*) (CB(I,J),J=1,3) ENDDO CLOSE(Unit=10) OPEN(Unit=11,File='dist3.out', Status='New') DO I=1,NATOM DIST=SQRT((CA(1)-CB(I,1))**2 + (CA(2) 1 -CB(I,2))**2 + (CA(3)-CB(I,3))**2 ) WRITE(11,91) I, DIST ENDDO CLOSE(Unit=11) B1 A B2 B3 B4 . . .

  4. QUIZ for Learning FORTRAN Here is the files you need: /pub/FOR/QUIZ 1opf.pdb porin ompF protein PDB file (340 Amino acids) all.inp 2627 all atom coordinates (To copy to your working folder: cp /pub/FOR/QUIZ/*.* . (enter)) Q) Program to measure interatomic distances from Asp113:OD1 atom to all the rest atoms. And find the atom which exists at the longest distance from the atom. Use the following requirements: 1) Use ‘File handling method’ for INPUT and OUTPUT files 2) Use ‘IF’ statement to find the longest distance Email the result and your FORTRAN program to kwlee@bio.gnu.ac.kr up to the next class time.

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