c c c ################################################### c ## COPYRIGHT (C) 1996 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################# c ## ## c ## subroutine prmkey -- interpret force field keywords ## c ## ## c ############################################################# c c c "prmkey" parses a text string to extract keywords related to c force field potential energy functional forms and constants c c subroutine prmkey (text) implicit none include 'sizes.i' include 'angpot.i' include 'bndpot.i' include 'chgpot.i' include 'fields.i' include 'mplpot.i' include 'polpot.i' include 'potent.i' include 'rxnpot.i' include 'torpot.i' include 'urypot.i' include 'vdwpot.i' integer next character*4 value character*20 keyword character*120 text character*120 record character*120 string c c c parse the line to extract any possible keyword c record = text next = 1 call upcase (record) call gettext (record,keyword,next) string = record(next:120) c c select the individual force field potential terms c if (keyword(1:9) .eq. 'BONDTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_bond = .true. if (value .eq. 'NONE') use_bond = .false. else if (keyword(1:10) .eq. 'ANGLETERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_angle = .true. if (value .eq. 'NONE') use_angle = .false. else if (keyword(1:11) .eq. 'STRBNDTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_strbnd = .true. if (value .eq. 'NONE') use_strbnd = .false. else if (keyword(1:9) .eq. 'UREYTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_urey = .true. if (value .eq. 'NONE') use_urey = .false. else if (keyword(1:11) .eq. 'ANGANGTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_angang = .true. if (value .eq. 'NONE') use_angang = .false. else if (keyword(1:11) .eq. 'OPBENDTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_opbend = .true. if (value .eq. 'NONE') use_opbend = .false. else if (keyword(1:11) .eq. 'OPDISTTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_opdist = .true. if (value .eq. 'NONE') use_opdist = .false. else if (keyword(1:11) .eq. 'IMPROPTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_improp = .true. if (value .eq. 'NONE') use_improp = .false. else if (keyword(1:12) .eq. 'IMPTORSTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_imptor = .true. if (value .eq. 'NONE') use_imptor = .false. else if (keyword(1:12) .eq. 'TORSIONTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_tors = .true. if (value .eq. 'NONE') use_tors = .false. else if (keyword(1:11) .eq. 'PITORSTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_pitors = .true. if (value .eq. 'NONE') use_pitors = .false. else if (keyword(1:11) .eq. 'STRTORTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_strtor = .true. if (value .eq. 'NONE') use_strtor = .false. else if (keyword(1:11) .eq. 'TORTORTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_tortor = .true. if (value .eq. 'NONE') use_tortor = .false. else if (keyword(1:8) .eq. 'VDWTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_vdw = .true. if (value .eq. 'NONE') use_vdw = .false. else if (keyword(1:11) .eq. 'CHARGETERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_charge = .true. if (value .eq. 'NONE') use_charge = .false. else if (keyword(1:11) .eq. 'CHGDPLTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_chgdpl = .true. if (value .eq. 'NONE') use_chgdpl = .false. else if (keyword(1:11) .eq. 'DIPOLETERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_dipole = .true. if (value .eq. 'NONE') use_dipole = .false. else if (keyword(1:10) .eq. 'MPOLETERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_mpole = .true. if (value .eq. 'NONE') use_mpole = .false. else if (keyword(1:13) .eq. 'POLARIZETERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_polar = .true. if (value .eq. 'NONE') use_polar = .false. else if (keyword(1:13) .eq. 'RXNFIELDTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_rxnfld = .true. if (value .eq. 'NONE') use_rxnfld = .false. else if (keyword(1:12) .eq. 'SOLVATETERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_solv = .true. if (value .eq. 'NONE') use_solv = .false. else if (keyword(1:12) .eq. 'METALTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_metal = .true. if (value .eq. 'NONE') use_metal = .false. else if (keyword(1:13) .eq. 'RESTRAINTERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_geom = .true. if (value .eq. 'NONE') use_geom = .false. else if (keyword(1:10) .eq. 'EXTRATERM ') then call getword (record,value,next) if (value .eq. 'ONLY') call potoff use_extra = .true. if (value .eq. 'NONE') use_extra = .false. end if c c select the name of the force field parameter set c if (keyword(1:11) .eq. 'FORCEFIELD ') then call getword (record,forcefield,next) c c set control parameters for bond stretching potentials c else if (keyword(1:9) .eq. 'BONDTYPE ') then call getword (record,bndtyp,next) else if (keyword(1:9) .eq. 'BONDUNIT ') then read (string,*,err=10,end=10) bndunit else if (keyword(1:11) .eq. 'BOND-CUBIC ') then read (string,*,err=10,end=10) cbnd else if (keyword(1:13) .eq. 'BOND-QUARTIC ') then read (string,*,err=10,end=10) qbnd c c set control parameters for bond angle bending potentials c else if (keyword(1:10) .eq. 'ANGLEUNIT ') then read (string,*,err=10,end=10) angunit else if (keyword(1:12) .eq. 'ANGLE-CUBIC ') then read (string,*,err=10,end=10) cang else if (keyword(1:14) .eq. 'ANGLE-QUARTIC ') then read (string,*,err=10,end=10) qang else if (keyword(1:13) .eq. 'ANGLE-PENTIC ') then read (string,*,err=10,end=10) pang else if (keyword(1:13) .eq. 'ANGLE-SEXTIC ') then read (string,*,err=10,end=10) sang c c set control parameters for stretch-bend potentials c else if (keyword(1:11) .eq. 'STRBNDUNIT ') then read (string,*,err=10,end=10) stbnunit c c set control parameters for Urey-Bradley potentials c else if (keyword(1:9) .eq. 'UREYUNIT ') then read (string,*,err=10,end=10) ureyunit else if (keyword(1:11) .eq. 'UREY-CUBIC ') then read (string,*,err=10,end=10) cury else if (keyword(1:13) .eq. 'UREY-QUARTIC ') then read (string,*,err=10,end=10) qury c c set control parameters for out-of-plane bend potentials c else if (keyword(1:11) .eq. 'OPBENDTYPE ') then call getword (record,opbtyp,next) else if (keyword(1:11) .eq. 'OPBENDUNIT ') then read (string,*,err=10,end=10) opbunit else if (keyword(1:13) .eq. 'OPBEND-CUBIC ') then read (string,*,err=10,end=10) copb else if (keyword(1:15) .eq. 'OPBEND-QUARTIC ') then read (string,*,err=10,end=10) qopb else if (keyword(1:14) .eq. 'OPBEND-PENTIC ') then read (string,*,err=10,end=10) popb else if (keyword(1:14) .eq. 'OPBEND-SEXTIC ') then read (string,*,err=10,end=10) sopb c c set control parameters for out-of-plane distance potentials c else if (keyword(1:11) .eq. 'OPDISTUNIT ') then read (string,*,err=10,end=10) opdunit else if (keyword(1:13) .eq. 'OPDIST-CUBIC ') then read (string,*,err=10,end=10) copd else if (keyword(1:15) .eq. 'OPDIST-QUARTIC ') then read (string,*,err=10,end=10) qopd else if (keyword(1:14) .eq. 'OPDIST-PENTIC ') then read (string,*,err=10,end=10) popd else if (keyword(1:14) .eq. 'OPDIST-SEXTIC ') then read (string,*,err=10,end=10) sopd c c set control parameters for other local geometry potentials c else if (keyword(1:11) .eq. 'ANGANGUNIT ') then read (string,*,err=10,end=10) aaunit else if (keyword(1:11) .eq. 'IMPROPUNIT ') then read (string,*,err=10,end=10) idihunit else if (keyword(1:11) .eq. 'IMPTORUNIT ') then read (string,*,err=10,end=10) itorunit else if (keyword(1:12) .eq. 'TORSIONUNIT ') then read (string,*,err=10,end=10) torsunit else if (keyword(1:11) .eq. 'PITORSUNIT ') then read (string,*,err=10,end=10) ptorunit else if (keyword(1:11) .eq. 'STRTORUNIT ') then read (string,*,err=10,end=10) storunit else if (keyword(1:11) .eq. 'TORTORUNIT ') then read (string,*,err=10,end=10) ttorunit c c set control parameters for van der Waals potentials c else if (keyword(1:9) .eq. 'VDWINDEX ') then call getword (record,vdwindex,next) else if (keyword(1:8) .eq. 'VDWTYPE ') then call getword (record,vdwtyp,next) else if (keyword(1:11) .eq. 'RADIUSTYPE ') then call getword (record,radtyp,next) else if (keyword(1:11) .eq. 'RADIUSSIZE ') then call getword (record,radsiz,next) else if (keyword(1:11) .eq. 'RADIUSRULE ') then call getword (record,radrule,next) else if (keyword(1:12) .eq. 'EPSILONRULE ') then call getword (record,epsrule,next) else if (keyword(1:14) .eq. 'GAUSSTYPE ') then call getword (record,gausstyp,next) else if (keyword(1:10) .eq. 'A-EXPTERM ') then read (string,*,err=10,end=10) abuck else if (keyword(1:10) .eq. 'B-EXPTERM ') then read (string,*,err=10,end=10) bbuck else if (keyword(1:10) .eq. 'C-EXPTERM ') then read (string,*,err=10,end=10) cbuck else if (keyword(1:14) .eq. 'GAMMA-HALGREN ') then read (string,*,err=10,end=10) ghal else if (keyword(1:14) .eq. 'DELTA-HALGREN ') then read (string,*,err=10,end=10) dhal else if (keyword(1:13) .eq. 'VDW-12-SCALE ') then read (string,*,err=10,end=10) v2scale if (v2scale .gt. 1.0d0) v2scale = 1.0d0 / v2scale else if (keyword(1:13) .eq. 'VDW-13-SCALE ') then read (string,*,err=10,end=10) v3scale if (v3scale .gt. 1.0d0) v3scale = 1.0d0 / v3scale else if (keyword(1:13) .eq. 'VDW-14-SCALE ') then read (string,*,err=10,end=10) v4scale if (v4scale .gt. 1.0d0) v4scale = 1.0d0 / v4scale else if (keyword(1:13) .eq. 'VDW-15-SCALE ') then read (string,*,err=10,end=10) v5scale if (v5scale .gt. 1.0d0) v5scale = 1.0d0 / v5scale else if (keyword(1:15) .eq. 'VDW-CORRECTION ') then use_vcorr = .true. c c set control parameters for charge-charge potentials c else if (keyword(1:9) .eq. 'ELECTRIC ') then read (string,*,err=10,end=10) electric else if (keyword(1:11) .eq. 'DIELECTRIC ') then read (string,*,err=10,end=10) dielec else if (keyword(1:11) .eq. 'CHG-BUFFER ') then read (string,*,err=10,end=10) ebuffer else if (keyword(1:13) .eq. 'CHG-12-SCALE ') then read (string,*,err=10,end=10) c2scale if (c2scale .gt. 1.0d0) c2scale = 1.0d0 / c2scale else if (keyword(1:13) .eq. 'CHG-13-SCALE ') then read (string,*,err=10,end=10) c3scale if (c3scale .gt. 1.0d0) c3scale = 1.0d0 / c3scale else if (keyword(1:13) .eq. 'CHG-14-SCALE ') then read (string,*,err=10,end=10) c4scale if (c4scale .gt. 1.0d0) c4scale = 1.0d0 / c4scale else if (keyword(1:13) .eq. 'CHG-15-SCALE ') then read (string,*,err=10,end=10) c5scale if (c5scale .gt. 1.0d0) c5scale = 1.0d0 / c5scale else if (keyword(1:16) .eq. 'NEIGHBOR-GROUPS ') then neutnbr = .true. else if (keyword(1:15) .eq. 'NEUTRAL-GROUPS ') then neutcut = .true. c c set control parameters for atomic multipole potentials c else if (keyword(1:15) .eq. 'MPOLE-12-SCALE ') then read (string,*,err=10,end=10) m2scale if (m2scale .gt. 1.0d0) m2scale = 1.0d0 / m2scale else if (keyword(1:15) .eq. 'MPOLE-13-SCALE ') then read (string,*,err=10,end=10) m3scale if (m3scale .gt. 1.0d0) m3scale = 1.0d0 / m3scale else if (keyword(1:15) .eq. 'MPOLE-14-SCALE ') then read (string,*,err=10,end=10) m4scale if (m4scale .gt. 1.0d0) m4scale = 1.0d0 / m4scale else if (keyword(1:15) .eq. 'MPOLE-15-SCALE ') then read (string,*,err=10,end=10) m5scale if (m5scale .gt. 1.0d0) m5scale = 1.0d0 / m5scale c c set control parameters for polarization potentials c else if (keyword(1:13) .eq. 'POLARIZATION ') then call getword (record,poltyp,next) else if (keyword(1:10) .eq. 'POLAR-EPS ') then read (string,*,err=10,end=10) poleps else if (keyword(1:10) .eq. 'POLAR-SOR ') then read (string,*,err=10,end=10) polsor else if (keyword(1:15) .eq. 'POLAR-12-SCALE ') then read (string,*,err=10,end=10) p2scale if (p2scale .gt. 1.0d0) p2scale = 1.0d0 / p2scale else if (keyword(1:15) .eq. 'POLAR-13-SCALE ') then read (string,*,err=10,end=10) p3scale if (p3scale .gt. 1.0d0) p3scale = 1.0d0 / p3scale else if (keyword(1:15) .eq. 'POLAR-14-SCALE ') then read (string,*,err=10,end=10) p4scale if (p4scale .gt. 1.0d0) p4scale = 1.0d0 / p4scale else if (keyword(1:15) .eq. 'POLAR-15-SCALE ') then read (string,*,err=10,end=10) p5scale if (p5scale .gt. 1.0d0) p5scale = 1.0d0 / p5scale else if (keyword(1:15) .eq. 'POLAR-14-INTRA ') then read (string,*,err=10,end=10) p41scale if (p41scale .gt. 1.0d0) p41scale = 1.0d0 / p41scale else if (keyword(1:16) .eq. 'DIRECT-11-SCALE ') then read (string,*,err=10,end=10) d1scale if (d1scale .gt. 1.0d0) d1scale = 1.0d0 / d1scale else if (keyword(1:16) .eq. 'DIRECT-12-SCALE ') then read (string,*,err=10,end=10) d2scale if (d2scale .gt. 1.0d0) d2scale = 1.0d0 / d2scale else if (keyword(1:16) .eq. 'DIRECT-13-SCALE ') then read (string,*,err=10,end=10) d3scale if (d3scale .gt. 1.0d0) d3scale = 1.0d0 / d3scale else if (keyword(1:16) .eq. 'DIRECT-14-SCALE ') then read (string,*,err=10,end=10) d4scale if (d4scale .gt. 1.0d0) d4scale = 1.0d0 / d4scale else if (keyword(1:16) .eq. 'MUTUAL-11-SCALE ') then read (string,*,err=10,end=10) u1scale if (u1scale .gt. 1.0d0) u1scale = 1.0d0 / u1scale else if (keyword(1:16) .eq. 'MUTUAL-12-SCALE ') then read (string,*,err=10,end=10) u2scale if (u2scale .gt. 1.0d0) u2scale = 1.0d0 / u2scale else if (keyword(1:16) .eq. 'MUTUAL-13-SCALE ') then read (string,*,err=10,end=10) u3scale if (u3scale .gt. 1.0d0) u3scale = 1.0d0 / u3scale else if (keyword(1:16) .eq. 'MUTUAL-14-SCALE ') then read (string,*,err=10,end=10) u4scale if (u4scale .gt. 1.0d0) u4scale = 1.0d0 / u4scale c c set control parameters for reaction field potentials c else if (keyword(1:14) .eq. 'REACTIONFIELD ') then read (string,*,err=10,end=10) rfsize,rfbulkd,rfterms end if c c jump directly to the end if any error was detected c 10 continue return end c c c ############################################################### c ## ## c ## subroutine potoff -- turn off all potential functions ## c ## ## c ############################################################### c c c "potoff" clears the forcefield definition by turning off c the use of each of the potential energy functions c c subroutine potoff implicit none include 'potent.i' c c c turn off the use of each of the potential energy functions c use_bond = .false. use_angle = .false. use_strbnd = .false. use_urey = .false. use_angang = .false. use_opbend = .false. use_opdist = .false. use_improp = .false. use_imptor = .false. use_tors = .false. use_pitors = .false. use_strtor = .false. use_tortor = .false. use_vdw = .false. use_charge = .false. use_chgdpl = .false. use_dipole = .false. use_mpole = .false. use_polar = .false. use_rxnfld = .false. use_solv = .false. use_metal = .false. use_geom = .false. use_extra = .false. return end