X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fintcartderiv.F;h=c4bf31c43be2cf401c4fecc5b390d6707b63b04c;hb=cdc95405c49b00f31b9f3fb678aaf9e7dbdcce14;hp=c22054007e6da27e700a4de033e76349bb2e2cd7;hpb=1da1cacdb0bc45ab8961dbaad1cb2eeed5530ef5;p=unres.git

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c220540..c4bf31c 100644
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -52,7 +52,7 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 #else
       do i=3,nres
 #endif
-      if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
         cost1=dcos(omicron(1,i))
       	sint1=sqrt(1-cost1*cost1)
         cost2=dcos(omicron(2,i))
@@ -61,11 +61,11 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1) 
           dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
      &    cost1*dc_norm(j,i-2))/
-     &	  vbld(i-1)
-          domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)     
+     &    vbld(i-1)
+          domicron(j,1,1,i)=-1.0/sint1*dcosomicron(j,1,1,i)     
           dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
      &    +cost1*(dc_norm(j,i-1+nres)))/
-     &	  vbld(i-1+nres)
+     &    vbld(i-1+nres)
           domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)  
 CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
 CC Looks messy but better than if in loop
@@ -155,7 +155,7 @@ Calculate derivative of Tauangle
 #else
       do i=3,nres
 #endif
-       if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 cc dtauangle(j,intertyp,dervityp,residue number)
 cc INTERTYP=1 SC...Ca...Ca..Ca
 c the conventional case
@@ -230,7 +230,7 @@ CC Second case Ca...Ca...Ca...SC
 #else
       do i=4,nres
 #endif
-       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
 c the conventional case
         sint=dsin(omicron(1,i))
         sint1=dsin(theta(i-1))
@@ -305,8 +305,8 @@ CCC third case SC...Ca...Ca...SC
       do i=3,nres
 #endif
 c the conventional case
-      if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
-     &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+      if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
         sint=dsin(omicron(1,i))
         sint1=dsin(omicron(2,i-1))
         sing=dsin(tauangle(3,i))