********************************************************************** * * * REAXFF Reactive force field program * * * * Developed and written by Adri van Duin, duin@wag.caltech.edu * * * * Copyright (c) 2001-2010 California Institute of Technology * * * * This is an open-source program. Feel free to modify its * * contents. Please keep me informed of any useful modification * * or addition that you made. Please do not distribute this * * program to others; if people are interested in obtaining * * a copy of this program let them contact me first. * * * ********************************************************************** ********************************************************************** subroutine getswb(swb_tmp) ********************************************************************** #include "cbka.blk" #include "cbkff.blk" real*8 swb_tmp ********************************************************************** * * * Report the value of swb * * * ********************************************************************** swb_tmp = swb return end ********************************************************************** subroutine getswa(swa_tmp) ********************************************************************** #include "cbka.blk" #include "cbkff.blk" real*8 swa_tmp ********************************************************************** * * * Report the value of swa * * * ********************************************************************** swa_tmp = swa return end ********************************************************************** subroutine getvrange(vrange_tmp) ********************************************************************** #include "cbka.blk" #include "control.blk" real*8 vrange_tmp ********************************************************************** * * * Report the value of vrange * * * ********************************************************************** vrange_tmp = vrange return end ********************************************************************** subroutine getnvlist(nvlist_tmp) ********************************************************************** #include "cbka.blk" integer nvlist_tmp ********************************************************************** * * * Report the value of nvlist * * * ********************************************************************** nvlist_tmp = nvlist return end ********************************************************************** subroutine getvlbora(vlbora_tmp) ********************************************************************** #include "cbka.blk" #include "control.blk" real*8 vlbora_tmp ********************************************************************** * * * Report the value of vlbora * * * ********************************************************************** vlbora_tmp = vlbora return end ********************************************************************** subroutine getnval(nval_tmp) ********************************************************************** #include "cbka.blk" #include "cbkvalence.blk" integer nval_tmp ********************************************************************** * * * Report the value of nval * * * ********************************************************************** nval_tmp = nval return end ********************************************************************** subroutine getntor(ntor_tmp) ********************************************************************** #include "cbka.blk" #include "cbktorsion.blk" integer ntor_tmp ********************************************************************** * * * Report the value of ntor * * * ********************************************************************** ntor_tmp = ntor return end ********************************************************************** subroutine getnhb(nhb_tmp) ********************************************************************** #include "cbka.blk" #include "cbksrthb.blk" integer nhb_tmp ********************************************************************** * * * Report the value of nhb * * * ********************************************************************** nhb_tmp = nhb return end ********************************************************************** subroutine getnbonall(nbonall_tmp) ********************************************************************** #include "cbka.blk" #include "cbksrtbon1.blk" integer nbonall_tmp ********************************************************************** * * * Report the value of nbonall * * * ********************************************************************** nbonall_tmp = nbonall return end ********************************************************************** subroutine getnneighmax(nneighmax_tmp) ********************************************************************** #include "cbka.blk" integer nneighmax_tmp ********************************************************************** * * * Report the value of nneighmax * * * ********************************************************************** nneighmax_tmp = nneighmax return end ********************************************************************** subroutine getnat(nat_tmp) ********************************************************************** #include "cbka.blk" integer nat_tmp ********************************************************************** * * * Report the value of nat * * * ********************************************************************** nat_tmp = nat return end ********************************************************************** subroutine getnattot(nattot_tmp) ********************************************************************** #include "cbka.blk" integer nattot_tmp ********************************************************************** * * * Report the value of nattot * * * ********************************************************************** nattot_tmp = nattot return end ********************************************************************** subroutine getnsort(nsort_tmp) ********************************************************************** #include "cbka.blk" integer nsort_tmp ********************************************************************** * * * Report the value of nsort * * * ********************************************************************** nsort_tmp = nsort return end ********************************************************************** subroutine getmbond(mbond_tmp) ********************************************************************** #include "cbka.blk" integer mbond_tmp ********************************************************************** * * * Report the value of mbond * * * ********************************************************************** mbond_tmp = mbond return end ********************************************************************** subroutine getnso(nso_tmp) ********************************************************************** #include "cbka.blk" #include "cbkff.blk" integer nso_tmp ********************************************************************** * * * Report the value of nso * * * ********************************************************************** nso_tmp = nso return end ********************************************************************** subroutine setngeofor(ngeofor_tmp) ********************************************************************** #include "cbka.blk" #include "control.blk" integer ngeofor_tmp ********************************************************************** * * * Set value of ngeofor * * ********************************************************************** ngeofor = ngeofor_tmp return end ********************************************************************** subroutine getnsbmax(nsbmax_tmp) ********************************************************************** #include "cbka.blk" #include "cbksrtbon1.blk" integer nsbmax_tmp ********************************************************************** * * * Report the value of nsbmax * * * ********************************************************************** nsbmax_tmp = nsbmax return end ********************************************************************** subroutine getnsbma2(nsbma2_tmp) ********************************************************************** #include "cbka.blk" #include "cbksrtbon1.blk" integer nsbma2_tmp ********************************************************************** * * * Report the value of nsbma2 * * * ********************************************************************** nsbma2_tmp = nsbma2 return end ********************************************************************** subroutine getcutof3(cutof3_tmp) ********************************************************************** #include "cbka.blk" #include "control.blk" real*8 cutof3_tmp ********************************************************************** * * * Report the value of cutof3 * * * ********************************************************************** cutof3_tmp = cutof3 return end