c c c ################################################### c ## COPYRIGHT (C) 2017 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################## c ## ## c ## subroutine ommdata -- transfer Tinker data to OpenMM ## c ## ## c ############################################################## c c c "ommdata" uses calls to the OpenMM interface to copy data c from Tinker modules to the corresponding OpenMM structures c c subroutine ommdata () use angbnd use angpot use angtor use atomid use atoms use bath use bitor use bndpot use bndstr use bound use boxes use cell use charge use chgpot use couple use deriv use energi use ewald use freeze use group use imptor use inform use ktrtor use kvdwpr use kvdws use limits use mdstuf use molcul use moldyn use mplpot use mpole use mutant use nonpol use opbend use openmm use pitors use pme use polar use polgrp use polopt use polpot use potent use restrn use sizes use solpot use solute use stodyn use strbnd use strtor use torpot use tors use tortor use units use urey use urypot use usage use vdw use vdwpot implicit none c c c use C++ interface calls to map Tinker variables to OpenMM c call set_angbnd_data (nangle,iang,ak,anat,afld) call set_angpot_data (angunit,stbnunit,aaunit,opbunit,opdunit, & cang,qang,pang,sang,copb,qopb,popb,sopb, & copd,qopd,popd,sopd,opbtyp,angtyp) call set_angtor_data (nangtor,iat,kant) call set_atomid_data (tag,class,atomic,valence,mass,name,story) call set_atoms_data (n,type,x,y,z) call set_bath_data (maxnose,voltrial,kelvin,atmsph,tautemp, & taupres,compress,collide,eta,volmove,vbar, & qbar,gbar,vnh,qnh,gnh,isothermal,isobaric, & anisotrop,volscale,barostat,thermostat) call set_bitor_data (nbitor,ibitor) call set_bndpot_data (cbnd,qbnd,bndunit,bndtyp) call set_bndstr_data (nbond,ibnd,bk,bl) call set_bound_data (polycut,polycut2,use_bounds,use_replica, & use_polymer) call set_boxes_data (xbox,ybox,zbox,alpha,beta,gamma,xbox2, & ybox2,zbox2,box34,volbox,alpha_sin,alpha_cos, & beta_sin,beta_cos,gamma_sin,gamma_cos, & beta_term,gamma_term,lvec,recip,orthogonal, & monoclinic,triclinic,octahedron,dodecadron, & nonprism,spacegrp) call set_cell_data (ncell,icell,xcell,ycell,zcell, & xcell2,ycell2,zcell2) call set_charge_data (nion,iion,jion,kion,pchg) call set_chgpot_data (electric,dielec,ebuffer,c2scale,c3scale, & c4scale,c5scale,neutnbr,neutcut) call set_couple_data (n12,n13,n14,n15,i12,i13,i14,i15) call set_deriv_data (desum,deb,dea,deba,deub,deaa,deopb,deopd, & deid,deit,det,dept,debt,deat,dett,dev,der, & dedsp,dec,decd,ded,dem,dep,dect,derxf, & des,delf,deg,dex) call set_energi_data (esum,eb,ea,eba,eub,eaa,eopb,eopd,eid,eit, & et,ept,ebt,eat,ett,ev,er,edsp,ec,ecd,ed, & em,ep,ect,erxf,es,elf,eg,ex) call set_ewald_data (aewald,aeewald,apewald,adewald,boundary) call set_freeze_data (nrat,nratx,iratx,kratx,irat,rateps, & krat,use_rattle,ratimage) call set_group_data (ngrp,kgrp,grplist,igrp,grpmass,wgrp, & use_group,use_intra,use_inter) call set_imptor_data (nitors,iitors,itors1,itors2,itors3) call set_inform_data (maxask,digits,iprint,iwrite,isend, & verbose,debug,silent,holdup,abort) call set_ktrtor_data (maxntt,maxtgrd,maxtgrd2,tnx,tny, & ttx,tty,tbf,tbx,tby,tbxy,ktt) call set_kvdwpr_data (maxnvp,radpr,epspr,kvpr) call set_kvdws_data (rad,eps,rad4,eps4,reduct) call set_limits_data (vdwcut,repcut,dispcut,chgcut,dplcut, & mpolecut,ctrncut,vdwtaper,reptaper, & disptaper,chgtaper,dpltaper,mpoletaper, & ctrntaper,ewaldcut,dewaldcut,usolvcut, & use_ewald,use_dewald,use_lights,use_list, & use_vlist,use_dlist,use_clist,use_mlist, & use_ulist) call set_mdstuf_data (nfree,irest,bmnmix,nrespa, & arespa,dorest,integrate) call set_molcul_data (nmol,imol,kmol,molcule,totmass,molmass) call set_moldyn_data (v,a,aalt) call set_mplpot_data (m2scale,m3scale,m4scale,m5scale,use_chgpen) call set_mpole_data (maxpole,npole,ipole,polsiz,pollist,zaxis, & xaxis,yaxis,pole,rpole,mono0,polaxe) call set_mutant_data (nmut,vcouple,imut,type0,class0,type1, & class1,lambda,tlambda,vlambda,elambda, & scexp,scalpha,mut) call set_nonpol_data (epso,epsh,rmino,rminh,awater,slevy, & solvprs,surften,spcut,spoff,stcut, & stoff,rcav,rdisp,cdisp) call set_opbend_data (nopbend,iopb,opbk) call set_openmm_data (ommHandle,cudaPrecision, & ommPlatform,cudaDevice) call set_pitors_data (npitors,ipit,kpit) call set_pme_data (nfft1,nfft2,nfft3,nefft1,nefft2,nefft3,ndfft1, & ndfft2,ndfft3,bsorder,bseorder,bsporder, 7 bsdorder,igrid,bsmod1,bsmod2,bsmod3,bsbuild, & thetai1,thetai2,thetai3,qgrid,qfac) call set_polar_data (npolar,ipolar,polarity,thole,dirdamp,pdamp, & udir,udirp,udirs,udirps,uind,uinp,uinds, & uinps,uexact,douind) call set_polgrp_data (maxp11,maxp12,maxp13,maxp14,np11, & np12,np13,np14,ip11,ip12,ip13,ip14) call set_polopt_data (maxopt,optorder,optlevel,copt,copm, & uopt,uoptp,uopts,uoptps,fopt,foptp) call set_polpot_data (politer,poleps,p2scale,p3scale,p4scale, & p5scale,p2iscale,p3iscale,p4iscale,p5iscale, & d1scale,d2scale,d3scale,d4scale,u1scale, & u2scale,u3scale,u4scale,w2scale,w3scale, & w4scale,w5scale,udiag,polprt,dpequal, & use_thole,use_dirdamp,poltyp) call set_potent_data (use_bond,use_angle,use_strbnd,use_urey, & use_angang,use_opbend,use_opdist,use_improp, & use_imptor,use_tors,use_pitors,use_strtor, & use_angtor,use_tortor,use_vdw,use_repuls, & use_disp,use_charge,use_chgdpl,use_dipole, & use_mpole,use_polar,use_chgtrn,use_chgflx, & use_rxnfld,use_solv,use_metal,use_geom, & use_extra,use_born,use_orbit) call set_restrn_data (npfix,ndfix,nafix,ntfix,ngfix,nchir,ipfix, & kpfix,idfix,iafix,itfix,igfix,ichir,depth, & width,rwall,xpfix,ypfix,zpfix,pfix,dfix, & afix,tfix,gfix,chir,use_basin,use_wall) call set_sizes_data (maxatm,maxtyp,maxclass,maxval,maxref, & maxgrp,maxres,maxfix) call set_solpot_data (solvtyp,borntyp) call set_solute_data (doffset,p1,p2,p3,p4,p5,rsolv,asolv,rborn, & drb,drbp,drobc,gpol,shct,aobc,bobc,gobc, & vsolv,wace,s2ace,uace) call set_stodyn_data (friction,fgamma,use_sdarea) call set_strbnd_data (nstrbnd,isb,sbk) call set_strtor_data (nstrtor,ist,kst) call set_torpot_data (idihunit,itorunit,torsunit,ptorunit, & storunit,atorunit,ttorunit) call set_tors_data (ntors,itors,tors1,tors2,tors3, & tors4,tors5,tors6) call set_tortor_data (ntortor,itt) call set_units_data (avogadro,lightspd,boltzmann,gasconst,elemchg, & vacperm,emass,planck,joule,ekcal,bohr, & hartree,evolt,efreq,coulomb,debye,prescon) call set_urey_data (nurey,iury,uk,ul) call set_urypot_data (cury,qury,ureyunit) call set_usage_data (nuse,iuse,use) call set_vdw_data (nvdw,ivdw,jvdw,ired,kred,xred,yred,zred,radmin, & epsilon,radmin4,epsilon4,radhbnd,epshbnd) call set_vdwpot_data (maxgauss,ngauss,igauss,abuck,bbuck,cbuck, & ghal,dhal,v2scale,v3scale,v4scale,v5scale, & use_vcorr,vdwindex,radtyp,radsiz,gausstyp, & radrule,epsrule,vdwtyp) return end