X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fgnmr1.f;fp=source%2Fcluster%2Fwham%2Fsrc-M%2Fgnmr1.f;h=2357e6d9c2c6121fa77233878629f5becea1fccf;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=905e7460830cd69330c444d3b9ed7ceb0b4655dc;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git

diff --git a/source/cluster/wham/src-M/gnmr1.f b/source/cluster/wham/src-M/gnmr1.f
index 905e746..2357e6d 100644
--- a/source/cluster/wham/src-M/gnmr1.f
+++ b/source/cluster/wham/src-M/gnmr1.f
@@ -41,3 +41,34 @@ c-------------------------------------------------------------------------------
       return
       end
 c---------------------------------------------------------------------------------
+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
+