dodanie parametrow do nanotube

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index f7ff34c..51867aa 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -12106,10 +12106,27 @@ C for UNRES
 C lets ommit dummy atoms for now
        if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1)) cycle
 C now calculate distance from center of tube and direction vectors
-      vectube(1)=mod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)
-          if (vectube(1).lt.0) vectube(1)=vectube(1)+boxxsize
-      vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
-          if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize
+      xmin=boxxsize
+      ymin=boxysize
+        do j=-1,1
+         vectube(1)=mod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)
+         vectube(1)=vectube(1)+boxxsize*j
+         vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
+         vectube(2)=vectube(2)+boxysize*j
+       
+         xminact=abs(vectube(1)-tubecenter(1))
+         yminact=abs(vectube(2)-tubecenter(2))
+           if (xmin.gt.xminact) then
+            xmin=xminact
+            xtemp=vectube(1)
+           endif
+           if (ymin.gt.yminact) then
+             ymin=yminact
+             ytemp=vectube(2)
+            endif
+         enddo
+      vectube(1)=xtemp
+      vectube(2)=ytemp
       vectube(1)=vectube(1)-tubecenter(1)
       vectube(2)=vectube(2)-tubecenter(2)
 
@@ -12129,12 +12146,12 @@ C calculte rdiffrence between r and r0
 C and its 6 power
       rdiff6=rdiff**6.0d0
 C for vectorization reasons we will sumup at the end to avoid depenence of previous
-       enetube(i)=pep_aa_tube/rdiff6**2.0d0-pep_bb_tube/rdiff6
+       enetube(i)=pep_aa_tube/rdiff6**2.0d0+pep_bb_tube/rdiff6
 C       write(iout,*) "TU13",i,rdiff6,enetube(i)
 C       print *,rdiff,rdiff6,pep_aa_tube
 C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
 C now we calculate gradient
-       fac=(-12.0d0*pep_aa_tube/rdiff6+
+       fac=(-12.0d0*pep_aa_tube/rdiff6-
      &       6.0d0*pep_bb_tube)/rdiff6/rdiff
 C       write(iout,'(a5,i4,f12.1,3f12.5)') "TU13",i,rdiff6,enetube(i),
 C     &rdiff,fac
@@ -12154,13 +12171,29 @@ C lets ommit dummy atoms for now
 C in UNRES uncomment the line below as GLY has no side-chain...
 C      .or.(iti.eq.10)
      &   ) cycle
-          vectube(1)=c(1,i+nres)
-          vectube(1)=mod(vectube(1),boxxsize)
-          if (vectube(1).lt.0) vectube(1)=vectube(1)+boxxsize
-          vectube(2)=c(2,i+nres)
-          vectube(2)=mod(vectube(2),boxysize)
-          if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize
-
+      xmin=boxxsize
+      ymin=boxysize
+        do j=-1,1
+         vectube(1)=mod((c(1,i+nres)),boxxsize)
+         vectube(1)=vectube(1)+boxxsize*j
+         vectube(2)=mod((c(2,i+nres)),boxysize)
+         vectube(2)=vectube(2)+boxysize*j
+
+         xminact=abs(vectube(1)-tubecenter(1))
+         yminact=abs(vectube(2)-tubecenter(2))
+           if (xmin.gt.xminact) then
+            xmin=xminact
+            xtemp=vectube(1)
+           endif
+           if (ymin.gt.yminact) then
+             ymin=yminact
+             ytemp=vectube(2)
+            endif
+         enddo
+      vectube(1)=xtemp
+      vectube(2)=ytemp
+C          write(iout,*), "tututu", vectube(1),tubecenter(1),vectube(2),
+C     &     tubecenter(2)
       vectube(1)=vectube(1)-tubecenter(1)
       vectube(2)=vectube(2)-tubecenter(2)
 
@@ -12172,6 +12205,7 @@ C now calculte the distance
 C now normalize vector
       vectube(1)=vectube(1)/tub_r
       vectube(2)=vectube(2)/tub_r
+
 C calculte rdiffrence between r and r0
       rdiff=tub_r-tubeR0
 C and its 6 power
@@ -12179,10 +12213,10 @@ C and its 6 power
 C for vectorization reasons we will sumup at the end to avoid depenence of previous
        sc_aa_tube=sc_aa_tube_par(iti)
        sc_bb_tube=sc_bb_tube_par(iti)
-       enetube(i+nres)=sc_aa_tube/rdiff6**2.0d0-sc_bb_tube/rdiff6
+       enetube(i+nres)=sc_aa_tube/rdiff6**2.0d0+sc_bb_tube/rdiff6
 C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
 C now we calculate gradient
-       fac=-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff+
+       fac=-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff-
      &       6.0d0*sc_bb_tube/rdiff6/rdiff
 C now direction of gg_tube vector
          do j=1,3
@@ -12265,12 +12299,12 @@ C calculte rdiffrence between r and r0
 C and its 6 power
       rdiff6=rdiff**6.0d0
 C for vectorization reasons we will sumup at the end to avoid depenence of previous
-       enetube(i)=pep_aa_tube/rdiff6**2.0d0-pep_bb_tube/rdiff6
+       enetube(i)=pep_aa_tube/rdiff6**2.0d0+pep_bb_tube/rdiff6
 C       write(iout,*) "TU13",i,rdiff6,enetube(i)
 C       print *,rdiff,rdiff6,pep_aa_tube
 C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
 C now we calculate gradient
-       fac=(-12.0d0*pep_aa_tube/rdiff6+
+       fac=(-12.0d0*pep_aa_tube/rdiff6-
      &       6.0d0*pep_bb_tube)/rdiff6/rdiff
 C       write(iout,'(a5,i4,f12.1,3f12.5)') "TU13",i,rdiff6,enetube(i),
 C     &rdiff,fac
@@ -12360,11 +12394,11 @@ C and its 6 power
 C for vectorization reasons we will sumup at the end to avoid depenence of previous
        sc_aa_tube=sc_aa_tube_par(iti)
        sc_bb_tube=sc_bb_tube_par(iti)
-       enetube(i+nres)=(sc_aa_tube/rdiff6**2.0d0-sc_bb_tube/rdiff6)
+       enetube(i+nres)=(sc_aa_tube/rdiff6**2.0d0+sc_bb_tube/rdiff6)
      &                 *sstube+enetube(i+nres)
 C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
 C now we calculate gradient
-       fac=(-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff+
+       fac=(-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff-
      &       6.0d0*sc_bb_tube/rdiff6/rdiff)*sstube
 C now direction of gg_tube vector
          do j=1,3