X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Feconstr_local.F;h=64f5e3532edfe38c4b611267f17495ff5e2a055b;hb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;hp=f11acfbed1638b634b15e44bcbe68e9328818888;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git diff --git a/source/unres/src-HCD-5D/econstr_local.F b/source/unres/src-HCD-5D/econstr_local.F index f11acfb..64f5e35 100644 --- a/source/unres/src-HCD-5D/econstr_local.F +++ b/source/unres/src-HCD-5D/econstr_local.F @@ -1,15 +1,20 @@ subroutine Econstr_back c MD with umbrella_sampling using Wolyne's distance measure as a constraint - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.CONTROL' include 'COMMON.VAR' include 'COMMON.MD' + include 'COMMON.QRESTR' #ifndef LANG0 include 'COMMON.LANGEVIN' #else +#ifdef FIVEDIAG + include 'COMMON.LANGEVIN.lang0.5diag' +#else include 'COMMON.LANGEVIN.lang0' #endif +#endif include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.GEO' @@ -18,6 +23,9 @@ c MD with umbrella_sampling using Wolyne's distance measure as a constraint include 'COMMON.IOUNITS' include 'COMMON.NAMES' include 'COMMON.TIME1' + integer i,j,ii,k + double precision utheta_i,dtheta_i,ugamma_i,dgamma_i,dxx,dyy,dzz + double precision pinorm Uconst_back=0.0d0 do i=1,nres dutheta(i)=0.0d0