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wham cluster newcorr -DFIVEDIAG
[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)
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
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
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
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
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
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
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
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
c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
endif
-
+ write(iout,*) 'havebond',havebond
if (havebond) then
#ifndef CLUST
#ifndef WHAM
if (havebond) then
#ifndef CLUST
#ifndef WHAM