X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fintcor.f;h=280b4848731c62c6d03525be4933a6bc7ad383ed;hb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;hp=60c952b0b6ce9e962f35aa87beb8ba9d99d09919;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git diff --git a/source/unres/src-HCD-5D/intcor.f b/source/unres/src-HCD-5D/intcor.f index 60c952b..280b484 100644 --- a/source/unres/src-HCD-5D/intcor.f +++ b/source/unres/src-HCD-5D/intcor.f @@ -5,7 +5,11 @@ C c c Calculates the planar angle between atoms (i1), (i2), and (i3). c - implicit real*8 (a-h,o-z) + implicit none + integer i1,i2,i3 + double precision x12,x23,y12,y23,z12,z23,vnorm,wnorm,scalar,angle + double precision arcos + external arcos include 'DIMENSIONS' include 'COMMON.GEO' include 'COMMON.CHAIN' @@ -17,8 +21,8 @@ c z23=c(3,i3)-c(3,i2) vnorm=dsqrt(x12*x12+y12*y12+z12*z12) wnorm=dsqrt(x23*x23+y23*y23+z23*z23) - if ((vnorm.eq.0.0).or.(wnorm.eq.0.0)) then - scalar=1.0 + if ((vnorm.eq.0.0d0).or.(wnorm.eq.0.0d0)) then + scalar=1.0d0 else scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm) endif @@ -32,7 +36,10 @@ C c c Calculates the dihedral angle between atoms (i1), (i2), (i3) and (i4) c - implicit real*8 (a-h,o-z) + implicit none + integer i1,i2,i3,i4 + double precision x12,x23,x34,y12,y23,y34,z12,z23,z34,vnorm,wnorm, + & vx,vy,vz,wx,wy,wz,tx,ty,tz,scalar,angle include 'DIMENSIONS' include 'COMMON.GEO' include 'COMMON.CHAIN' @@ -82,7 +89,9 @@ C c c Calculates the distance between atoms (i1) and (i2). c - implicit real*8 (a-h,o-z) + implicit none + integer i1,i2 + double precision x12,y12,z12 include 'DIMENSIONS' include 'COMMON.GEO' include 'COMMON.CHAIN'