X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2Fintcartderiv.F;h=fcc2e869c602738217e724d3346362528e194307;hb=0b9ce12f1a05d752c261b28ea7dbc3eb7dbda58f;hp=889bedd5417dabc72f4282c5ce79070a93a7b835;hpb=502630862fbfb18ba994c72b6291f66b3ca06b03;p=unres.git

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index 889bedd..fcc2e86 100644
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -35,7 +35,7 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
       do i=3,nres
 #endif
         cost=dcos(theta(i))
-      	sint=sqrt(1-cost*cost)
+      	sint=dsqrt(1-cost*cost)
         do j=1,3
           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
      &	  vbld(i-1)
@@ -54,9 +54,9 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 #endif
       if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
         cost1=dcos(omicron(1,i))
-      	sint1=sqrt(1-cost1*cost1)
+      	sint1=dsqrt(1-cost1*cost1)
         cost2=dcos(omicron(2,i))
-        sint2=sqrt(1-cost2*cost2)
+        sint2=dsqrt(1-cost2*cost2)
         do j=1,3
 CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1) 
           dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
@@ -149,7 +149,7 @@ c   Obtaining the gamma derivatives from cosine derivative
         endif     	    	      	                	      	    	   	   	   	 
       enddo
 
-      do i=1,nres-1
+      do i=1,nres
        do j=1,3
         dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
        enddo
@@ -213,15 +213,15 @@ c   Obtaining the gamma derivatives from cosine derivative
            dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
      &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
-           dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+           dtauangle(j,1,1,i)=-1.0d0/sing*dcostau(j,1,1,i)
            dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
      &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
      &     dcostheta(j,1,i)
-           dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+           dtauangle(j,1,2,i)=-1.0d0/sing*dcostau(j,1,2,i)
            dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
      &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
      &     dc_norm(j,i-1))/vbld(i)
-           dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+           dtauangle(j,1,3,i)=-1.0d0/sing*dcostau(j,1,3,i)
 c         write (iout,*) "else",i
          enddo
         endif
@@ -287,15 +287,15 @@ c   Obtaining the gamma derivatives from cosine derivative
            dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
      &     dc_norm(j,i-3))/vbld(i-2)
-           dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
+           dtauangle(j,2,1,i)=-1.0d0/sing*dcostau(j,2,1,i)
            dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
      &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
      &     dcosomicron(j,1,1,i)
-           dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+           dtauangle(j,2,2,i)=-1.0d0/sing*dcostau(j,2,2,i)
            dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
      &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
-           dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+           dtauangle(j,2,3,i)=-1.0d0/sing*dcostau(j,2,3,i)
 c        write(iout,*) i,j,"else", dtauangle(j,2,3,i) 
          enddo
         endif                                                                                            
@@ -360,15 +360,15 @@ c   Obtaining the gamma derivatives from cosine derivative
            dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
-           dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
+           dtauangle(j,3,1,i)=-1.0d0/sing*dcostau(j,3,1,i)
            dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
      &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
      &     dcosomicron(j,1,1,i)
-           dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+           dtauangle(j,3,2,i)=-1.0d0/sing*dcostau(j,3,2,i)
            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
      &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
-           dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+           dtauangle(j,3,3,i)=-1.0d0/sing*dcostau(j,3,3,i)
 c          write(iout,*) "else",i 
          enddo
         endif