X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fintcartderiv.F;h=227a119f739b20d90717bdc2c98d99fa8c16f86f;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=562ea7813bd586a20c78b6bd8681a16d350f4ed4;hpb=d09b54932dd8b227a90f50766bae56f6bf66189c;p=unres.git

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index 562ea78..227a119 100644
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -119,7 +119,7 @@ c the conventional case
 c    Obtaining the gamma derivatives from sine derivative			         
        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
-     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+     &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) 
@@ -199,7 +199,7 @@ cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
 c    Obtaining the gamma derivatives from sine derivative                                
        if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
      &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
-     &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+     &     tauangle(1,i).ge.-pi.and.tauangle(1,i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
@@ -346,7 +346,7 @@ c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 c    Obtaining the gamma derivatives from sine derivative                                
        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
-     &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
+     &     tauangle(3,i).ge.-pi.and.tauangle(3,i).le.-pi34) then
          call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
@@ -425,7 +425,7 @@ c             write (iout,*) "i",i," cosa",cosa," sina",sina," sino",sino
 c obtaining the derivatives of omega from sines	    
             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
-     &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
+     &         omeg(i).ge.-pi.and.omeg(i).le.-pi34) then
                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
      &	       dsin(theta(i+1)))
                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))