X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=9edadf8492003c7338bead2cbda03c0ad18892c6;hb=f6eb5c2d70287339a62fc51fadfbce56be74c40a;hp=e943ce5c3ebaee31375293623675d31ca3ba4939;hpb=1ec63117ee44a3e787d12afd971025ec11340b1f;p=unres.git

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index e943ce5..9edadf8 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -1137,8 +1137,8 @@ C
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1151,7 +1151,7 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=iabs(itype(j))
+            itypj=itype(j)
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -1314,8 +1314,8 @@ C
 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1324,7 +1324,7 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
-            itypj=iabs(itype(j))
+            itypj=itype(j)
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -1431,8 +1431,8 @@ c     else
 c     endif
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1567,8 +1567,8 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.false.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1585,7 +1585,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=iabs(itype(j))
+            itypj=itype(j)
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -1726,8 +1726,8 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1742,7 +1742,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=iabs(itype(j))
+            itypj=itype(j)
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -2046,8 +2046,8 @@ C
 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -2058,7 +2058,7 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=iabs(itype(j))
+            itypj=itype(j)
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -4059,7 +4059,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=iabs(itype(j))
+          itypj=itype(j)
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -4153,7 +4153,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=iabs(itype(j))
+          itypj=itype(j)
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -4270,8 +4270,7 @@ c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
 c     &    dhpb(i),dhpb1(i),forcon(i)
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
-        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. iabs(itype(jjj
-     &)).eq.1) then
+        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
 cd          write (iout,*) "eij",eij
@@ -4375,7 +4374,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.IOUNITS'
       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
-      itypi=iabs(itype(i))
+      itypi=itype(i)
       xi=c(1,nres+i)
       yi=c(2,nres+i)
       zi=c(3,nres+i)
@@ -4384,7 +4383,7 @@ C
       dzi=dc_norm(3,nres+i)
 c      dsci_inv=dsc_inv(itypi)
       dsci_inv=vbld_inv(nres+i)
-      itypj=iabs(itype(j))
+      itypj=itype(j)
 c      dscj_inv=dsc_inv(itypj)
       dscj_inv=vbld_inv(nres+j)
       xj=c(1,nres+j)-xi
@@ -4478,7 +4477,7 @@ c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=ibond_start,ibond_end
-        iti=iabs(itype(i))
+        iti=itype(i)
         if (iti.ne.10) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
@@ -4553,19 +4552,7 @@ c     write (*,'(a,i2)') 'EBEND ICG=',icg
       do i=ithet_start,ithet_end
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
-        it=(itype(i-1))
-        ichir1=isign(1,itype(i-2))
-        ichir2=isign(1,itype(i))
-        if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
-        if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
-        if (itype(i-1).eq.10) then
-         itype1=isign(10,itype(i-2))
-         ichir11=isign(1,itype(i-2))
-         ichir12=isign(1,itype(i-2))
-         itype2=isign(10,itype(i))
-         ichir21=isign(1,itype(i))
-         ichir22=isign(1,itype(i))
-        endif
+        it=itype(i-1)
         if (i.gt.3) then
 #ifdef OSF
 	  phii=phi(i)
@@ -4599,27 +4586,15 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it,ichir1,ichir2)
-          bthetk=bthet(k,it,ichir1,ichir2)
-        if (it.eq.10) then
-           athetk=athet(k,itype1,ichir11,ichir12)
-           bthetk=bthet(k,itype2,ichir21,ichir22)
-        endif
+          athetk=athet(k,it)
+          bthetk=bthet(k,it)
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
         dthett=thet_pred_mean*ssd
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
-     &+athet(2,it,ichir1,ichir2)*y(1))*ss
-        dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
-     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
-        if (it.eq.10) then
-      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
-     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
-        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
-     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
-        endif
+        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
+        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -4791,7 +4766,7 @@ C
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(iabs(itype(i-1)))
+        ityp2=ithetyp(itype(i-1))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
@@ -4803,7 +4778,7 @@ C
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(iabs(itype(i-2)))
+          ityp1=ithetyp(itype(i-2))
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -4824,7 +4799,7 @@ C
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(iabs(itype(i)))
+          ityp3=ithetyp(itype(i))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -4975,7 +4950,7 @@ c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
         if (it.eq.10) goto 1
-        nlobit=nlob(iabs(it))
+        nlobit=nlob(it)
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
         theti=theta(i+1)-pipol
@@ -5132,11 +5107,11 @@ C Compute the contribution to SC energy and derivatives
 
           do j=1,nlobit
 #ifdef OSF
-            adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
+            adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
             if(adexp.ne.adexp) adexp=1.0
             expfac=dexp(adexp)
 #else
-            expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
+            expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
 #endif
 cd          print *,'j=',j,' expfac=',expfac
             escloc_i=escloc_i+expfac
@@ -5218,7 +5193,7 @@ C Compute the contribution to SC energy and derivatives
 
       dersc12=0.0d0
       do j=1,nlobit
-        expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
+        expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
         escloc_i=escloc_i+expfac
         do k=1,2
           dersc(k)=dersc(k)+Ax(k,j)*expfac
@@ -5797,17 +5772,12 @@ c     lprn=.true.
       etors_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
-        if (iabs(itype(i)).eq.20) then
-        iblock=2
-        else
-        iblock=1
-        endif
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1,iblock)
-          v1ij=v1(j,itori,itori1,iblock)
-          v2ij=v2(j,itori,itori1,iblock)
+        do j=1,nterm(itori,itori1)
+          v1ij=v1(j,itori,itori1)
+          v2ij=v2(j,itori,itori1)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -5822,7 +5792,7 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1,iblock)
+        do j=1,nlor(itori,itori1)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
@@ -5835,14 +5805,13 @@ C
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1,iblock)
+        etors=etors-v0(itori,itori1)
           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
-     &         'etor',i,etors_ii-v0(itori,itori1,iblock)
+     &         'etor',i,etors_ii-v0(itori,itori1)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1,iblock),j=1,6),
-     &  (v2(j,itori,itori1,iblock),j=1,6)
+     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
       enddo
@@ -5897,17 +5866,15 @@ c     lprn=.true.
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
-        iblock=1
-        if (iabs(itype(i+1)).eq.20) iblock=2
         phii=phi(i)
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
-        do j=1,ntermd_1(itori,itori1,itori2,iblock)
-          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
-          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
-          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
-          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+        do j=1,ntermd_1(itori,itori1,itori2)
+          v1cij=v1c(1,j,itori,itori1,itori2)
+          v1sij=v1s(1,j,itori,itori1,itori2)
+          v2cij=v1c(2,j,itori,itori1,itori2)
+          v2sij=v1s(2,j,itori,itori1,itori2)
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -5917,12 +5884,12 @@ c     lprn=.true.
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2,iblock)
+        do k=2,ntermd_2(itori,itori1,itori2)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
-            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
-            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
-            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
+            v1cdij = v2c(k,l,itori,itori1,itori2)
+            v2cdij = v2c(l,k,itori,itori1,itori2)
+            v1sdij = v2s(k,l,itori,itori1,itori2)
+            v2sdij = v2s(l,k,itori,itori1,itori2)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)