From 94b8e262bc9a6abf9c4a779950b4aaff41acd251 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 22 Jun 2018 14:53:20 +0200 Subject: [PATCH] rlornmr1 --- source/unres/src_MD-M/gnmr1.f | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/source/unres/src_MD-M/gnmr1.f b/source/unres/src_MD-M/gnmr1.f index 905e746..8bfc43a 100644 --- a/source/unres/src_MD-M/gnmr1.f +++ b/source/unres/src_MD-M/gnmr1.f @@ -41,3 +41,33 @@ c------------------------------------------------------------------------------- return end c--------------------------------------------------------------------------------- + double precision function rlornmr1(y,ymin,ymax,sigma) + implicit none + double precision y,ymin,ymax,sigma + double precision wykl /4.0d0/ + if (y.lt.ymin) then + rlornmr1=(ymin-y)**wykl/((ymin-y)**wykl+sigma**wykl) + else if (y.gt.ymax) then + rlornmr1=(y-ymax)**wykl/((y-ymax)**wykl+sigma**wykl) + else + rlornmr1=0.0d0 + endif + return + end +c------------------------------------------------------------------------------ + double precision function rlornmr1prim(y,ymin,ymax,sigma) + implicit none + double precision y,ymin,ymax,sigma + double precision wykl /4.0d0/ + if (y.lt.ymin) then + rlornmr1prim=-(ymin-y)**(wykl-1)*sigma**wykl*wykl/ + & ((ymin-y)**wykl+sigma**wykl)**2 + else if (y.gt.ymax) then + rlornmr1prim=(y-ymax)**(wykl-1)*sigma**wykl*wykl/ + & ((y-ymax)**wykl+sigma**wykl)**2 + else + rlornmr1prim=0.0d0 + endif + return + end + -- 1.7.9.5