MPICH2 and energy fixes in WHAM-M and Cluster-M.

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

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 83f4d5e..413817c 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -228,6 +228,8 @@ C
      &   +wturn3*fact(2)*gel_loc_turn3(i)
      &   +wturn6*fact(5)*gel_loc_turn6(i)
      &   +wel_loc*fact(2)*gel_loc_loc(i)
+c     &   +wsccor*fact(1)*gsccor_loc(i)
+c BYLA ROZNICA Z CLUSTER< OSTATNIA LINIA DODANA
       enddo
       endif
       return
@@ -359,11 +361,14 @@ C
       integer icant
       external icant
 cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
+c ROZNICA z cluster
       do i=1,210
         do j=1,2
           eneps_temp(j,i)=0.0d0
         enddo
       enddo
+cROZNICA
+
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
@@ -397,8 +402,11 @@ c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
             e2=fac*bb(itypi,itypj)
             evdwij=e1+e2
             ij=icant(itypi,itypj)
+c ROZNICA z cluster
             eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
             eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
+c
+
 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
 cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
@@ -3179,8 +3187,8 @@ C
      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
       double precision y(2),z(2)
       delta=0.02d0*pi
-      time11=dexp(-2*time)
-      time12=1.0d0
+c      time11=dexp(-2*time)
+c      time12=1.0d0
       etheta=0.0D0
 c      write (iout,*) "nres",nres
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
@@ -3206,8 +3214,8 @@ C Zero the energy function and its derivative at 0 or pi.
         if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
-          icrc=0
-          call proc_proc(phii,icrc)
+c          icrc=0
+c          call proc_proc(phii,icrc)
           if (icrc.eq.1) phii=150.0
 #else
           phii=phi(i)
@@ -3221,8 +3229,8 @@ C Zero the energy function and its derivative at 0 or pi.
         if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
-          icrc=0
-          call proc_proc(phii1,icrc)
+c          icrc=0
+c          call proc_proc(phii1,icrc)
           if (icrc.eq.1) phii1=150.0
           phii1=pinorm(phii1)
           z(1)=cos(phii1)
@@ -3290,7 +3298,7 @@ c     &    rad2deg*phii,rad2deg*phii1,ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
- 1215   continue
+c 1215   continue
       enddo
 C Ufff.... We've done all this!!! 
       return
@@ -3433,7 +3441,9 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.ntyp1) cycle
+c        if (itype(i-1).eq.ntyp1) cycle
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &(itype(i).eq.ntyp1)) cycle
         if (iabs(itype(i+1)).eq.20) iblock=2
         if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
@@ -3445,7 +3455,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+        if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -3459,13 +3469,14 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           enddo
         else
           phii=0.0d0
-          ityp1=nthetyp+1
+c          ityp1=nthetyp+1
           do k=1,nsingle
+            ityp1=ithetyp((itype(i-2)))
             cosph1(k)=0.0d0
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.ntyp1) then
+        if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -3480,7 +3491,8 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           enddo
         else
           phii1=0.0d0
-          ityp3=nthetyp+1
+c          ityp3=nthetyp+1
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=0.0d0
             sinph2(k)=0.0d0
@@ -3597,7 +3609,8 @@ c        call flush(iout)
         etheta=etheta+ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
-        gloc(nphi+i-2,icg)=wang*dethetai
+c        gloc(nphi+i-2,icg)=wang*dethetai
+        gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
       enddo
       return
       end
@@ -6502,7 +6515,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC