From: Cezary Czaplewski <czarek@cell.kias.re.kr>
Date: Mon, 14 Mar 2016 06:59:54 +0000 (+0900)
Subject: last corrections copied to src_MD-M
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=348a1e39755d6ed2265e28392f66472657753f3e

last corrections copied to src_MD-M
---

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index c80ee01..9b4ab6b 100644
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -118,7 +118,7 @@ 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) 
@@ -198,7 +198,7 @@ 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)
@@ -270,7 +270,7 @@ C        enddo
 c    Obtaining the gamma derivatives from sine derivative                                
        if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
      &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
-     &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
+     &     tauangle(2,i).ge.-pi.and.tauangle(2,i).le.-pi34) then
          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
@@ -318,7 +318,7 @@ c   Obtaining the gamma derivatives from cosine derivative
            dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
 c        write(iout,*) i,j,"else", dtauangle(j,2,3,i) 
          enddo
-        endif                                    
+        endif
       enddo
 
 CCC third case SC...Ca...Ca...SC
@@ -350,7 +350,7 @@ C        enddo
 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)
@@ -392,9 +392,9 @@ c   Obtaining the gamma derivatives from cosine derivative
            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
 c          write(iout,*) "else",i 
          enddo
+
         endif                                                                                            
       enddo
-
 #ifdef CRYST_SC
 c   Derivatives of side-chain angles alpha and omega
 #if defined(MPI) && defined(PARINTDER)
@@ -431,7 +431,7 @@ 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)))