From f932e1e7cc55f1bcfe64f422c28939e6c5c52f56 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 14 Mar 2016 15:41:41 +0900 Subject: [PATCH] corretion .ge.-pi instead of .gt.-pi in intcartderiv --- source/unres/src_MD/intcartderiv.F | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F index fcc2e86..d0c1e84 100644 --- a/source/unres/src_MD/intcartderiv.F +++ b/source/unres/src_MD/intcartderiv.F @@ -109,7 +109,7 @@ 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) @@ -184,7 +184,7 @@ 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) @@ -255,7 +255,7 @@ 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) @@ -331,7 +331,7 @@ 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) @@ -408,7 +408,7 @@ c Derivatives of side-chain angles alpha and omega 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))) -- 1.7.9.5