1 | !**************************************************************
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2 | !
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3 | ! This file contains the subroutines: setvar
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4 | !
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5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | ! Shura Hayryan, Chin-Ku
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7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | ! Jan H. Meinke, Sandipan Mohanty
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9 | !
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10 | ! **************************************************************
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11 |
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12 |
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13 | subroutine setvar(nml,vlvrx)
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14 |
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15 | ! ..............................................................
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16 | ! PURPOSE: Reset variables in molecule 'nml' to new values given
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17 | ! in 'vlvrx' and rebuild molecule
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18 | !
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19 | ! ! assure constant PHASE angles for branches from same atom
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20 | !
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21 | ! CALLS: bldmol,difang
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22 | ! ....................................................
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23 |
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24 | include 'INCL.H'
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25 | Cf2py intent(in) nml, vlvrx
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26 | integer nml
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27 | double precision vlvrx
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28 | dimension vlvrx(mxvr)
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29 |
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30 | ! functions
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31 | double precision difang
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32 |
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33 | integer i, iat,ity, iow, j, jat, i1vr
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34 | double precision ba, to, tsh
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35 |
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36 |
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37 | i1vr=ivrml1(nml)
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38 | do i=i1vr,i1vr+nvrml(nml)-1 ! __________________ Variables of 'nml'
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39 |
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40 | iat=iatvr(i)
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41 | ity=ityvr(i)
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42 |
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43 | if (ity.eq.3) then ! torsion (assure phase=const.)
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44 |
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45 | tsh=difang(toat(iat),vlvrx(i))
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46 | iow=iowat(iat) ! (cannot be 1st atom of 'nml')
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47 |
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48 | do j=1,nbdat(iow)
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49 | jat=ibdat(j,iow)
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50 | if (iowat(jat).eq.iow) then ! excl. ring
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51 | to=toat(jat)+tsh
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52 | if (abs(to).gt.pi) to=to-sign(pi2,to)
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53 | toat(jat)=to
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54 | sntoat(jat)=sin(to)
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55 | cstoat(jat)=cos(to)
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56 | endif
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57 | enddo
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58 |
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59 | elseif (ity.eq.2) then ! valence angle
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60 | ba=vlvrx(i)
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61 | baat(iat)=ba
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62 | snbaat(iat)=sin(ba)
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63 | csbaat(iat)=cos(ba)
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64 | elseif (ity.eq.1) then ! valence length
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65 | blat(iat)=vlvrx(i)
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66 | endif
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67 |
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68 | enddo ! ... Variables
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69 |
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70 | call bldmol(nml)
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71 |
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72 | return
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73 | end
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74 |
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