From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 22 Jun 2018 12:53:20 +0000 (+0200)
Subject: rlornmr1
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=94b8e262bc9a6abf9c4a779950b4aaff41acd251

rlornmr1
---

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
+