X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fconvert.f;h=7d992fa689bbfe30f92c26db6ad4b35d19f668a3;hb=7eca196248fadc55be4259c6c04109afabe658c6;hp=dc0cccd7c8eef0694042ad50413c05d1229378a6;hpb=820f293760806cf45f8368b0e23dfcdc3e7b992e;p=unres.git diff --git a/source/unres/src-HCD-5D/convert.f b/source/unres/src-HCD-5D/convert.f index dc0cccd..7d992fa 100644 --- a/source/unres/src-HCD-5D/convert.f +++ b/source/unres/src-HCD-5D/convert.f @@ -9,11 +9,12 @@ C 2*nres-4+nside C 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1 C thru 2*nre-4+2*nside C - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.GEO' include 'COMMON.CHAIN' + integer n,i double precision x(n) cd print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar do i=4,nres @@ -40,14 +41,17 @@ C-------------------------------------------------------------------- C C Update geometry parameters according to the variable array. C - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.GEO' include 'COMMON.IOUNITS' - dimension x(n) + integer n + integer i,ii + double precision x(n) logical change,reduce + double precision pinorm change=reduce(x) if (n.gt.nphi+ntheta) then do i=1,nside @@ -87,13 +91,15 @@ c------------------------------------------------------------------------- C C Apply periodic restrictions to variables. C - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.GEO' logical zm,zmiana,convert_side - dimension x(nvar) + integer i,ii,iii + double precision x(nvar) + double precision thetnorm,pinorm zmiana=.false. do i=4,nres x(i-3)=pinorm(x(i-3)) @@ -167,14 +173,16 @@ C-------------------------------------------------------------------- C C Update geometry parameters according to the variable array. C - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.GEO' include 'COMMON.IOUNITS' - dimension x(maxvar),xx(maxvar) + integer n,i,ii + double precision x(maxvar),xx(maxvar) logical change,reduce + double precision pinorm call xx2x(x,xx) change=reduce(x)