introduce lipid good grad wrong symplex

[unres.git] / source / unres / src_MD-M / int_to_cart.f

diff --git a/source/unres/src_MD-M/int_to_cart.f b/source/unres/src_MD-M/int_to_cart.f
index f413622..491c676 100644 (file)
--- a/source/unres/src_MD-M/int_to_cart.f
+++ b/source/unres/src_MD-M/int_to_cart.f
@@ -14,7 +14,8 @@ c-------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
       include 'COMMON.SCCOR' 
-c   calculating dE/ddc1      
+c   calculating dE/ddc1     
+C       print *,"wchodze22",ialph(2,1) 
        if (nres.lt.3) go to 18
        do j=1,3
          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
@@ -24,6 +25,7 @@ c   calculating dE/ddc1
      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)             
         endif
        enddo
+C       print *,"wchodze22",ialph(2,1)
 c     Calculating the remainder of dE/ddc2
        do j=1,3
          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
@@ -40,6 +42,7 @@ c     Calculating the remainder of dE/ddc2
           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
         endif                  
        enddo
+C       print *,"wchodze22",ialph(2,1)
 c  If there are only five residues       
        if(nres.eq.5) then
          do j=1,3
@@ -58,23 +61,27 @@ c  If there are only five residues
        endif
 c    If there are more than five residues
       if(nres.gt.5) then                          
+C       print *,"wchodze22",ialph(2,1)
         do i=3,nres-3
+C        print *,i,ialph(i,1)+nside
          do j=1,3
           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
-          if(itype(i).ne.10) then
+          if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
           endif
-          if(itype(i+1).ne.10) then
+          if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) then
            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
           endif
          enddo
         enddo
       endif    
+C       print *,"wchodze22",ialph(2,1)
+
 c  Setting dE/ddnres-2       
       if(nres.gt.5) then
          do j=1,3
@@ -123,6 +130,7 @@ c       do i=1,nres
 c       gloc(i,icg)=0.0D0
 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
+C       print *,"tu dochodze??"
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then