subroutine check_sc_map C Subroutine is checking if the fitted function which describs sc_rot_pot C is correct, printing, alpha,beta, energy, data - for some known theta. C theta angle is read from the input file. Sc_rot_pot are printed C for the second residue in sequance. include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.GEO' include 'COMMON.INTERACT' real*8 xx,yy,zz,al,om real*8 escloc, escloc_ene(50000), escloc_min, alph_plot(50000), & beta_plot(50000) integer al_plot(5000),be_plot(5000) integer iialph, iibet,it write (2,*) "Side-chain-rotamer potential energy map!!!!" escloc_min = 1000000.00 C it=itype(2) i = 0 do iialph=0,18 do iibet=-18,18 i = i + 1 al = iialph*10.0d0*deg2rad om = iibet*10.0d0*deg2rad zz = dcos(al) xx = -dsin(al)*dcos(om) yy = -dsin(al)*dsin(om) alph(2)=dacos(xx) omeg(2)=-datan2(zz,yy) al_plot(i)=alph(2)*rad2deg be_plot(i)=omeg(2)*rad2deg C write(2,*) alph(2)*rad2deg, omeg(2)*rad2deg alph_plot(i) = al*rad2deg beta_plot(i) = om*rad2deg call chainbuild call vec_and_deriv call esc(escloc) escloc_ene(i) = escloc if (escloc_min.gt.escloc_ene(i)) escloc_min=escloc_ene(i) enddo enddo C write (2,*) "escloc_min = ", escloc_min print *,"i",i do j = 1,i write (2,'(3f10.3,2i9,f12.5)') alph_plot(j), & beta_plot(j),theta(3)*rad2deg, al_plot(j),be_plot(j), & escloc_ene(j) !- escloc_min enddo return end