X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fmoments.f;h=983ce36bf713984a56e45e52f9dcc091260933a7;hb=7675ab8ec26554f2fd3f2e7e427b177254872a45;hp=50f4d8bf565dc4dfa5cca31498e36399c83ed4e6;hpb=b4662dbad52b91578a5cda22124037728093c6ed;p=unres.git

diff --git a/source/unres/src_MD-M/moments.f b/source/unres/src_MD-M/moments.f
index 50f4d8b..983ce36 100644
--- a/source/unres/src_MD-M/moments.f
+++ b/source/unres/src_MD-M/moments.f
@@ -43,10 +43,10 @@ c   calculating the center of the mass of the protein
         M_SC=0.0d0		   	 	
         do i=nnt,nct
            iti=iabs(itype(i))	   	 
-      	   M_SC=M_SC+msc(iti)
+      	   M_SC=M_SC+msc(iabs(iti))
            inres=i+nres
            do j=1,3
-            cm(j)=cm(j)+msc(iti)*c(j,inres)	    
+            cm(j)=cm(j)+msc(iabs(iti))*c(j,inres)	    
            enddo
         enddo
         do j=1,3
@@ -71,12 +71,12 @@ c   calculating the center of the mass of the protein
            do j=1,3
              pr(j)=c(j,inres)-cm(j)	    
            enddo
-          Im(1,1)=Im(1,1)+msc(iti)*(pr(2)*pr(2)+pr(3)*pr(3))
-          Im(1,2)=Im(1,2)-msc(iti)*pr(1)*pr(2)
-          Im(1,3)=Im(1,3)-msc(iti)*pr(1)*pr(3)
-          Im(2,3)=Im(2,3)-msc(iti)*pr(2)*pr(3)	
-          Im(2,2)=Im(2,2)+msc(iti)*(pr(3)*pr(3)+pr(1)*pr(1))
-          Im(3,3)=Im(3,3)+msc(iti)*(pr(1)*pr(1)+pr(2)*pr(2))       	   
+          Im(1,1)=Im(1,1)+msc(iabs(iti))*(pr(2)*pr(2)+pr(3)*pr(3))
+          Im(1,2)=Im(1,2)-msc(iabs(iti))*pr(1)*pr(2)
+          Im(1,3)=Im(1,3)-msc(iabs(iti))*pr(1)*pr(3)
+          Im(2,3)=Im(2,3)-msc(iabs(iti))*pr(2)*pr(3)	
+          Im(2,2)=Im(2,2)+msc(iabs(iti))*(pr(3)*pr(3)+pr(1)*pr(1))
+          Im(3,3)=Im(3,3)+msc(iabs(iti))*(pr(1)*pr(1)+pr(2)*pr(2))       	   
         enddo
           
         do i=nnt,nct-1
@@ -96,7 +96,7 @@ c   calculating the center of the mass of the protein
         
       		   	 	
         do i=nnt,nct
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            iti=iabs(itype(i))	   	 
            inres=i+nres
           Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
@@ -179,7 +179,7 @@ c   Resetting the velocities
           enddo
         enddo
         do i=nnt,nct 
-        if(itype(i).ne.10 .and. itype(i).ne.21) then
+        if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            inres=i+nres
            call vecpr(vrot(1),dc(1,inres),vp)			 
       	   do j=1,3
@@ -249,7 +249,7 @@ c  Calculate the angular momentum
          do j=1,3
            pr(j)=c(j,inres)-cm(j)	    
          enddo
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            do j=1,3
              v(j)=incr(j)+d_t(j,inres)
            enddo
@@ -262,10 +262,10 @@ c  Calculate the angular momentum
 c         write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),
 c     &     " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
          do j=1,3
-            L(j)=L(j)+msc(iti)*vp(j)
+            L(j)=L(j)+msc(iabs(iti))*vp(j)
          enddo
 c         write (iout,*) "L",(l(j),j=1,3)
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
       	   do j=1,3
             v(j)=incr(j)+d_t(j,inres)
            enddo
@@ -307,7 +307,7 @@ c------------------------------------------------------------------------------
          endif
          amas=msc(iabs(itype(i)))
          summas=summas+amas    	     	 
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            do j=1,3
              vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
            enddo