Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

[unres.git] / source / wham / src-NEWSC / gnmr1.f

diff --git a/source/wham/src-NEWSC/gnmr1.f b/source/wham/src-NEWSC/gnmr1.f
new file mode 100755 (executable)
index 0000000..905e746
--- /dev/null
+++ b/source/wham/src-NEWSC/gnmr1.f
@@ -0,0 +1,43 @@
+      double precision function gnmr1(y,ymin,ymax)
+      implicit none
+      double precision y,ymin,ymax
+      double precision wykl /4.0d0/
+      if (y.lt.ymin) then
+        gnmr1=(ymin-y)**wykl/wykl
+      else if (y.gt.ymax) then
+        gnmr1=(y-ymax)**wykl/wykl
+      else
+        gnmr1=0.0d0
+      endif
+      return
+      end
+c------------------------------------------------------------------------------
+      double precision function gnmr1prim(y,ymin,ymax)
+      implicit none
+      double precision y,ymin,ymax
+      double precision wykl /4.0d0/
+      if (y.lt.ymin) then
+        gnmr1prim=-(ymin-y)**(wykl-1)
+      else if (y.gt.ymax) then
+        gnmr1prim=(y-ymax)**(wykl-1)
+      else
+        gnmr1prim=0.0d0
+      endif
+      return
+      end
+c------------------------------------------------------------------------------
+      double precision function harmonic(y,ymax)
+      implicit none
+      double precision y,ymax
+      double precision wykl /2.0d0/
+      harmonic=(y-ymax)**wykl
+      return
+      end
+c-------------------------------------------------------------------------------
+      double precision function harmonicprim(y,ymax)
+      double precision y,ymin,ymax
+      double precision wykl /2.0d0/
+      harmonicprim=(y-ymax)*wykl
+      return
+      end
+c---------------------------------------------------------------------------------