Debug part 5

diff --git a/source/unres/src_MD-M/COMMON.SCCOR b/source/unres/src_MD-M/COMMON.SCCOR
index 154de36..7952bd1 100644 (file)
--- a/source/unres/src_MD-M/COMMON.SCCOR
+++ b/source/unres/src_MD-M/COMMON.SCCOR
@@ -2,7 +2,7 @@ cc Parameters of the SCCOR term
       double precision v1sccor,v2sccor,vlor1sccor,
      &                 vlor2sccor,vlor3sccor,gloc_sc,
      &                 dcostau,dsintau,dtauangle,dcosomicron,
-     &                 domicron
+     &                 domicron,v0sccor
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),

diff --git a/source/unres/src_MD/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR
index 1922d2b..154de36 100644 (file)
--- a/source/unres/src_MD/COMMON.SCCOR
+++ b/source/unres/src_MD/COMMON.SCCOR
@@ -13,9 +13,6 @@ cc Parameters of the SCCOR term
      &    vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),
      &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
-     &    v0sccor(ntyp,ntyp),
      &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
      &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
-     &    domicron(3,3,3,maxres2),
-     &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
-     &    nlor_sccor(ntyp,ntyp)
+     &    domicron(3,3,3,maxres2)

diff --git a/source/unres/src_MD/gen_rand_conf.F b/source/unres/src_MD/gen_rand_conf.F
index 6cc31ba..e5d278e 100644 (file)
--- a/source/unres/src_MD/gen_rand_conf.F
+++ b/source/unres/src_MD/gen_rand_conf.F
@@ -238,7 +238,8 @@ c     print *,'gen_theta: it=',it
       endif  
       thet_pred_mean=a0thet(it)
       do k=1,2
-        thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k)
+        thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
+     &                +bthet(k,it,1,1)*z(k)
       enddo
       sig=polthet(3,it)
       do j=2,0,-1

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 565ccaf..18451d6 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -164,8 +164,12 @@ c      call memmon_print_usage()
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
        do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+         do k=-1,1
+         do kk=-1,1
+          athet(j,i,k,kk)=0.0D0
+         bthet(j,i,k,kk)=0.0D0
+         enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index 5da4fc7..c4bf31c 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -61,11 +61,11 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1) 
           dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
      &    cost1*dc_norm(j,i-2))/
-     &   vbld(i-1)
-          domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)     
+     &    vbld(i-1)
+          domicron(j,1,1,i)=-1.0/sint1*dcosomicron(j,1,1,i)     
           dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
      &    +cost1*(dc_norm(j,i-1+nres)))/
-     &   vbld(i-1+nres)
+     &    vbld(i-1+nres)
           domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)  
 CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
 CC Looks messy but better than if in loop