Changeset bd2278d for opereg.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:

• opereg.f (modified) (15 diffs)

opereg.f

@@ -1 @@
-c **************************************************************
-c
-c This file contains the subroutines: opereg,gdtgbl,gdtreg
-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: opereg,gdtgbl,gdtreg
+!
+! 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 opereg(nml)
 
-c .......................................................................
-c PURPOSE: calculate regul. energy & it's partial derivatives
-c          for molecule 'nml' vs. variables 'iv'
-c
-c  NB: if the unit axis for an internal variable coincides with a
-c      global axis (i.e. for torsion or bond length variation round
-c      or along 'xrfax', respectively, and bd. angle var. round
-c      'zrfax'): VdW & 14 interaction partners of moving set atoms
-c      should be used for calculation, instead of the mov. sets,
-c      with opposite sign.
-c
-c      Example: By the the way the molecule-fixed system is set up,
-c               changes in Phi_1 affect atomic positions BEFORE the
-c               N-C^alpha bond relatively to the space-fixed system,
-c               not the moving set of Phi_1.
-c
-c CALLS:    gdtgbl, gdtreg
-c ......................................................................
+! .......................................................................
+! PURPOSE: calculate regul. energy & it's partial derivatives
+!          for molecule 'nml' vs. variables 'iv'
+!
+!  NB: if the unit axis for an internal variable coincides with a
+!      global axis (i.e. for torsion or bond length variation round
+!      or along 'xrfax', respectively, and bd. angle var. round
+!      'zrfax'): VdW & 14 interaction partners of moving set atoms
+!      should be used for calculation, instead of the mov. sets,
+!      with opposite sign.
+!
+!      Example: By the the way the molecule-fixed system is set up,
+!               changes in Phi_1 affect atomic positions BEFORE the
+!               N-C^alpha bond relatively to the space-fixed system,
+!               not the moving set of Phi_1.
+!
+! CALLS:    gdtgbl, gdtreg
+! ......................................................................
 
       include 'INCL.H'
@@ -35 +35 @@
 
       dimension xfat(mxat),yfat(mxat),zfat(mxat),
-     #          xfrat(mxat),yfrat(mxat),zfrat(mxat),
-
-     #          xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
-     #          xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
+     &          xfrat(mxat),yfrat(mxat),zfrat(mxat),
+
+     &          xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
+     &          xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
 
       logical   lnb
@@ -46 +46 @@
       if (ntlvr.eq.0) then
         write (*,'(a,i4)')
-     #           ' opereg> No variables defined in molecule #',nml
+     &           ' opereg> No variables defined in molecule #',nml
         return
       endif
@@ -55 +55 @@
       ilavr=ifivr+ntlvr-1       ! last var. of 'nml'
 
-c --------------------------- initializations
+! --------------------------- initializations
       do i=ifivr,ilavr
         gdeyrg(i)=0.d0
@@ -107 +107 @@
           dz = 2.d0 * zji
 
-c =============================================== global pars.
+! =============================================== global pars.
 
           gdeygb(ii+1) = gdeygb(ii+1) - dx   ! d(E_ij) / d(x_i)
@@ -113 +113 @@
           gdeygb(ii+3) = gdeygb(ii+3) - dz   ! d(E_ij) / d(z_i)
 
-c -------------------------- r = r_i - r_1
+! -------------------------- r = r_i - r_1
           x = xi - x1
           y = yi - y1
@@ -123 +123 @@
 
           gdeygb(ii+6) = gdeygb(ii+6) +dx*(zk*y-yk*z)+dy*(xk*z-zk*x)  !  d(E_ij) / d(g)
-     #                                +dz*(yk*x-xk*y)
-
-c =============================================== for internal vars.
+     &                                +dz*(yk*x-xk*y)
+
+! =============================================== for internal vars.
 
           xfat(i) = dx
@@ -164 +164 @@
         zb=zat(ib)
 
-c ---------------------------------------- axis for var.
+! ---------------------------------------- axis for var.
 
         if (it.eq.3) then      ! torsion
@@ -279 +279 @@
 
           gdeyrg(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
-     #                (ex*yb-ey*xb)*zfiv
-     #               +ex*xfriv+ey*yfriv+ez*zfriv
+     &                (ex*yb-ey*xb)*zfiv
+     &               +ex*xfriv+ey*yfriv+ez*zfriv
 
         elseif (it.eq.1) then         ! b.length
@@ -294 +294 @@
       return
       end
-c **************************
+! **************************
       subroutine gdtgbl(nml)
-C
-C CALLS: bldmol,enyreg
-c
-c -------------------------- gradtest for 'gbpr'
+!
+! CALLS: bldmol,enyreg
+!
+! -------------------------- gradtest for 'gbpr'
 
       include 'INCL.H'
@@ -310 +310 @@
       do i = 1,6
 
-c ----------------------------- modify
+! ----------------------------- modify
         pro = gbpr(i,nml)
         gbpr(i,nml) = pro+del
@@ -318 +318 @@
 
         write (*,*) ' Gb. var #',(ii+i),': ',gdeygb(ii+i),gdn,
-     #                                   abs(gdn-gdeygb(ii+i))
-c ----------------------------- restore
+     &                                   abs(gdn-gdeygb(ii+i))
+! ----------------------------- restore
         gbpr(i,nml) = pro
         call bldmol(nml)
@@ -327 +327 @@
       return
       end
-c *****************************
+! *****************************
       subroutine gdtreg(nml,iv)
 
-c .................................................................
-c PURPOSE: calculate partial derivative of reg. energy for molecule
-c          'nml' vs. variable 'iv' NUMERICALLY and compare with
-c          its value obtained analytically
-c
-c CALLS:  setvar, enyreg
-c .................................................................
+! .................................................................
+! PURPOSE: calculate partial derivative of reg. energy for molecule
+!          'nml' vs. variable 'iv' NUMERICALLY and compare with
+!          its value obtained analytically
+!
+! CALLS:  setvar, enyreg
+! .................................................................
 
       include 'INCL.H'
@@ -344 +344 @@
       dimension vlvrx(mxvr)
 
-c ____________________________ get & save values of variables
+! ____________________________ get & save values of variables
       do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
         it=ityvr(i)  ! type
@@ -366 +366 @@
 
       write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
-     #       abs(gda-gdn),')'
-
-c _________________________ restore vars
+     &       abs(gda-gdn),')'
+
+! _________________________ restore vars
       vlvrx(iv)=ovr
       call setvar(nml,vlvrx)