Corrected WHAM and UNRES reading in SS dyn...

[unres.git] / source / wham / src-M / ssMD.F

diff --git a/source/wham/src-M/ssMD.F b/source/wham/src-M/ssMD.F
index 283adf3..5080b18 100644 (file)
--- a/source/wham/src-M/ssMD.F
+++ b/source/wham/src-M/ssMD.F
@@ -251,6 +251,7 @@ c-------END TESTING CODE
         e1=fac*fac*aa(itypi,itypj)
         e2=fac*bb(itypi,itypj)
         eij=eps1*eps2rt*eps3rt*(e1+e2)
+C        write(iout,*) eij,'TU?1'
         eps2der=eij*eps3rt
         eps3der=eij*eps2rt
         eij=eij*eps2rt*eps3rt
@@ -267,7 +268,7 @@ c-------END TESTING CODE
         havebond=.true.
         ssd=rij-ssXs
         eij=ssA*ssd*ssd+ssB*ssd+ssC
-
+C        write(iout,*) 'TU?2',ssc,ssd
         ed=2*akcm*ssd+akct*deltat12
         pom1=akct*ssd
         pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
@@ -303,6 +304,7 @@ c-------FIRST METHOD, DISCONTINUOUS SECOND DERIVATIVE
           h1=h_base(f1,hd1)
           h2=h_base(f2,hd2)
           eij=ssm*h1+Ht*h2
+C         write(iout,*) eij,'TU?3'
           delta_inv=1.0d0/(xm-ssxm)
           deltasq_inv=delta_inv*delta_inv
           fac=ssm*hd1-Ht*hd2
@@ -325,6 +327,7 @@ c-------FIRST METHOD, DISCONTINUOUS SECOND DERIVATIVE
           h1=h_base(f1,hd1)
           h2=h_base(f2,hd2)
           eij=Ht*h1+ljm*h2
+C        write(iout,*) 'TU?4',ssA
           delta_inv=1.0d0/(ljxm-xm)
           deltasq_inv=delta_inv*delta_inv
           fac=Ht*hd1-ljm*hd2
@@ -396,7 +399,7 @@ c$$$        if (ed.gt.0.0d0) havebond=.true.
 c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
 
       endif
-
+      write(iout,*) 'havebond',havebond
       if (havebond) then
 #ifndef CLUST
 #ifndef WHAM