Changeset bd2278d for contacts.f

Timestamp:

09/05/08 11:49:42 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

fafe4d6

Parents:

2ebb8b6

Message:

Reformatting comments and continuation marks.

Fortran 90 and higher use ! to mark comments no matter where they are in the
code. The only valid continuation marker is &.
I also added the SMMP.kdevelop.filelist to the repository to make it easier
to use kdevelop.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@12 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• contacts.f (modified) (6 diffs)

contacts.f

@@ -1 @@
-c **************************************************************
-c
-c This file contains the subroutines: contacts,c_alfa,c_cont
-c
-c Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
-c                      Shura Hayryan, Chin-Ku 
-c Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
-c                      Jan H. Meinke, Sandipan Mohanty
-c
-c **************************************************************
+! **************************************************************
+!
+! This file contains the subroutines: contacts,c_alfa,c_cont
+!
+! Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
+!                      Shura Hayryan, Chin-Ku 
+! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
+!                      Jan H. Meinke, Sandipan Mohanty
+!
+! **************************************************************
       
        subroutine contacts(ncn,nham2,dham)
 
-c ..............................................................
-c
-c CALCULATES NUMBER OF CONTACTS IN GIVEN CONFORMATION, NUMBER OF
-c CONTACTS WHICH ARE THE SAME IN GIVEN AND REFERENCE ONFORMATION,
-c AND THE HAMMING DISTANCE BETWEEN GIVEN  CONFORMATION AND THE 
-c REFERENCE CONFORMATIONa
-c
-c CALLS: c_cont
-c ..............................................................
+! ..............................................................
+!
+! CALCULATES NUMBER OF CONTACTS IN GIVEN CONFORMATION, NUMBER OF
+! CONTACTS WHICH ARE THE SAME IN GIVEN AND REFERENCE ONFORMATION,
+! AND THE HAMMING DISTANCE BETWEEN GIVEN  CONFORMATION AND THE 
+! REFERENCE CONFORMATIONa
+!
+! CALLS: c_cont
+! ..............................................................
 
       include 'INCL.H'
@@ -55 +55 @@
 
 
-c ********************************* 
+! ********************************* 
       subroutine c_alfa(nmol,ncode)
 
-c ......................................................
-c    Calculates the indices of C-alpha atoms and 
-c    stores in the array ind_alf(mxrs)
-c                        
-c    Usage: call c_alfa(nmol,ncode)
-c
-c           nmol - index of the molecule
-c           ncode ---> not in use in the current version
-c
-c    OUTPUT:  ind_alf(mxrs)
-c
-c CALLS: none
-c ......................................................
+! ......................................................
+!    Calculates the indices of C-alpha atoms and 
+!    stores in the array ind_alf(mxrs)
+!                        
+!    Usage: call c_alfa(nmol,ncode)
+!
+!           nmol - index of the molecule
+!           ncode ---> not in use in the current version
+!
+!    OUTPUT:  ind_alf(mxrs)
+!
+! CALLS: none
+! ......................................................
 
       include 'INCL.H'
@@ -77 +77 @@
         do ia=iatrs1(n_res),iatrs2(n_res) ! Over the atoms of res. 
 
-c     Check for C_alpha atoms
+!     Check for C_alpha atoms
 
          if (nmat(ia)(1:2).eq.'ca') then
@@ -89 +89 @@
       end
 
-c **********************************
+! **********************************
       subroutine c_cont (nmol,ncode)
 
-c..............................................................
-c  Calculates the matrix of contacts between aminoacid residues 
-c  of the molecule "nmol" according to  L.Mirny and E.Domany, 
-c  PROTEINS:Structure, Function, and Genetics 26:391-410 (1996)
-c                
-c  Two residues are in contact if their C_alpha atoms are
-c  closer than 8.5 Angstrem
-c
-c  Usage: call c_cont(nmol,ncode)
-c
-c       Where nmol is the index of the molecule (always 1, in the 
-c       current version of SMM)
-c       ncode ---> not in use in the current version
-c
-c  IMPORTANT: Before the first call of this subroutine  "c_alfa"
-c          must be called to calculate the inices of C_alpha atoms.
-c          (ONLY ONCE)
-c
-c   OUTPUT: The output of this routine is the contact matrix
-c          ijcont(mxrs,mxrs) 
-c
-c              ijcont(i,j)=0---> residues i and j are not in contact
-c              ijcont(i,j)=1---> ---------''----- are in contact
-c              ijcont(i,j)=2---> residues i and j are adjacent
-c
-c    NOTE:  Adjacent residues are always in contact (and therefore not
-c           counted)
-c
-c         Here "mxrs" is the maximum number of residues for SMM
-c         Obviously, this subroutine calculates only NxN part
-c         of that matrix, N -is the number of res. in "nmol"
-c 
-c CALLS:  none
-c..............................................................
+!..............................................................
+!  Calculates the matrix of contacts between aminoacid residues 
+!  of the molecule "nmol" according to  L.Mirny and E.Domany, 
+!  PROTEINS:Structure, Function, and Genetics 26:391-410 (1996)
+!                
+!  Two residues are in contact if their C_alpha atoms are
+!  closer than 8.5 Angstrem
+!
+!  Usage: call c_cont(nmol,ncode)
+!
+!       Where nmol is the index of the molecule (always 1, in the 
+!       current version of SMM)
+!       ncode ---> not in use in the current version
+!
+!  IMPORTANT: Before the first call of this subroutine  "c_alfa"
+!          must be called to calculate the inices of C_alpha atoms.
+!          (ONLY ONCE)
+!
+!   OUTPUT: The output of this routine is the contact matrix
+!          ijcont(mxrs,mxrs) 
+!
+!              ijcont(i,j)=0---> residues i and j are not in contact
+!              ijcont(i,j)=1---> ---------''----- are in contact
+!              ijcont(i,j)=2---> residues i and j are adjacent
+!
+!    NOTE:  Adjacent residues are always in contact (and therefore not
+!           counted)
+!
+!         Here "mxrs" is the maximum number of residues for SMM
+!         Obviously, this subroutine calculates only NxN part
+!         of that matrix, N -is the number of res. in "nmol"
+! 
+! CALLS:  none
+!..............................................................
 
        include 'INCL.H'
@@ -146 +146 @@
            do nr_j=nr_i+3,irsml2(nmol) ! Over res. j 
 
-c             write(*,'(2i3)'),nr_i,nr_j
+!             write(*,'(2i3)'),nr_i,nr_j
 
               ic=0
@@ -154 +154 @@
 
               rij2=(xat(ialf)-xat(jalf))**2
-     #              +(yat(ialf)-yat(jalf))**2
-     #                   + (zat(ialf)-zat(jalf))**2
+     &              +(yat(ialf)-yat(jalf))**2
+     &                   + (zat(ialf)-zat(jalf))**2
               if(sqrt(rij2).lt.rcut) ic=1
 
-c             write(*,'(2i3)'),nr_i,nr_j
+!             write(*,'(2i3)'),nr_i,nr_j
 
               ijcont(nr_i,nr_j)=ic