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SUBROUTINE ZmatBuild(na,atome,ind_zmat,val_zmat,x,y,z,izm, & |
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Liaisons, LIes_CP,LIes_CF,ListAt,DejaFait,debug) |
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|
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! |
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! This second version enables the user to freeze some atoms |
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! the frozen atoms indices are listed in the frozen array. |
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! |
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! The idea is surely too stupid to work all the time... but here it is |
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! we first construct the zmat using only the frozen atoms, and then |
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! we add the other atoms on top of the first ones... |
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! |
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! 12.06.06 |
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! Small modification: there was an inconsistency: izm was increased |
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! after the atom was added to ind_zmat for the three first atoms, |
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! but before for all others. Now, it starts at zero and it |
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! is increased before the atom is added to ind_zmat |
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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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|
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use Path_module, only : Nat, NMaxL, KINT, KREAL,Pi |
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use Io_module |
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|
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IMPLICIT NONE |
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|
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INTEGER(KINT) :: Izm,I,IAf,IAt,IAt0,J,Jat |
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INTEGER(KINT) :: n1, NMaxCF, NMinCP, VCF |
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INTEGER(KINT) :: IAta,IAtd,IAtDh,IAti,IAtv,ICat |
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INTEGER(KINT) :: ICP0, IdAt0, IdAtl |
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INTEGER(KINT) :: Idx, IIat, IIatDh, IndAFaire, IndFin |
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INTEGER(KINT) :: IdxAt0 |
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INTEGER(KINT) :: ITmp, IZm0, IZm1, IZm2, IZm3, IZm4, IzmTmp |
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integer(KINT) :: na, atome(NAt), ind_zmat(NAt, 5) |
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real(KREAL) :: x(NAt), y(NAt), z(NAt) |
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real(KREAL) :: val_zmat(NAt,3) |
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! ListAt contains the indices of frozen atoms |
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LOGICAL ListAT(NAt), FFirst |
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INTEGER(KINT) :: Natreat |
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|
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real(KREAL) :: dist |
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INTEGER(KINT) :: LIAISONS(NAt, 0:NMaxL) |
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INTEGER(KINT) :: CAFaire(NAt) |
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INTEGER(KINT) :: LieS_CP(NAt,0:NMaxL),LieS_CF(NAt,0:NMaxL) |
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INTEGER(KINT) :: AtCP0(NAt),NbAt0,NbAt0r |
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Integer(KINT) :: NbCycle |
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real(KREAL) :: vx1,vy1,vz1,norm1 |
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real(KREAL) :: vx2,vy2,vz2,norm2 |
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real(KREAL) :: val |
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Logical Debug, Done |
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Logical DejaFait(NAt) |
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|
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|
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INTERFACE |
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FUNCTION angle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
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use Path_module, only : Pi,KINT, KREAL |
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real(KREAL) :: v1x,v1y,v1z,norm1 |
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real(KREAL) :: v2x,v2y,v2z,norm2 |
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real(KREAL) :: angle |
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END FUNCTION ANGLE |
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END INTERFACE |
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|
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|
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|
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|
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|
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! As we may have to treat only partial molecules, it may happen |
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! that there are no central atoms... so we first check this by looking |
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! for the least number of CP atoms |
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FFirst=.TRUE. |
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NMinCP=na |
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NMaxCF=-1 |
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NAtreat=0 |
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Izm0=Izm+1 |
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|
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DO I=1,na |
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if (DEBUG) WRITE(*,*) "DBG ZmatBuild i,listat",i,listAt(i) |
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IF (ListAt(I).AND.(.NOT.(DejaFait(I)))) THEN |
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IF (Lies_CP(I,0).lt.NMinCP) NMinCP=Lies_CP(I,0) |
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IF (Lies_CF(I,0).gt.NMaxCF) NMaxCF=Lies_CF(I,0) |
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NATreat=NATreat+1 |
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END IF |
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END DO |
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if (debug) WRITE(*,*) 'NMinCP=',NMinCP |
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if (debug) WRITE(*,*) 'NMaxCF=',NMaxCF |
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if (debug) WRITE(*,*) 'NATreat=',NAtreat |
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|
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|
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IF (Debug) THEN |
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WRITE(*,*) '------------------ Zmat Build -------------------' |
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WRITE(*,*) 'LIAISONS' |
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DO I=1,na |
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WRITE(*,1003) i,(LIAISONS(I,J),J=0,NMaxL) |
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END DO |
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|
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WRITE(*,*) 'LIes_CF' |
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DO I=1,na |
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WRITE(*,1003) i,(LIeS_CF(I,J),J=0,NMaxL) |
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END DO |
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|
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WRITE(*,*) 'LIes_CP' |
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DO I=1,na |
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WRITE(*,1003) i,(LIeS_CP(I,J),J=0,NMaxL) |
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END DO |
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WRITE(*,*) '-- Zmat Build : only _To treat_ atoms------------' |
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WRITE(*,*) 'LIAISONS' |
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DO I=1,na |
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IF (ListAt(I).AND.(.NOT.DejaFait(I))) & |
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WRITE(*,1003) i,(LIAISONS(I,J),J=0,NMaxL) |
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END DO |
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|
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WRITE(*,*) 'LIes_CF' |
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DO I=1,na |
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IF (ListAt(I).AND.(.NOT.DejaFait(I))) & |
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WRITE(*,1003) i,(LIeS_CF(I,J),J=0,NMaxL) |
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END DO |
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|
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WRITE(*,*) 'LIes_CP' |
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DO I=1,na |
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IF (ListAt(I).AND.(.NOT.DejaFait(I))) & |
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WRITE(*,1003) i,(LIeS_CP(I,J),J=0,NMaxL) |
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END DO |
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|
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END IF |
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|
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|
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if (NAtreat.EQ.0) THEN |
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WRITE(*,*) "Foutage de gueule : NAtTreat=0" |
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RETURN |
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END IF |
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|
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if (debug) THEN |
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WRITE(*,*) 'DBG ZmatBuil, izm=',izm |
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DO I=1,na |
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WRITE(*,'(1X,I5,1X,L4,1X,L4,12(1X,I4))') i,ListAt(I) & |
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,DejaFait(I), & |
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(Liaisons(I,J),J=0,Liaisons(I,0)) |
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END DO |
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END IF |
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|
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!!! atraiter NMaxCF=0 :que des atomes separes... |
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! mais faut-il reellement faire un cas a part ? |
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|
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! On compte le nb d'atomes sans atomes CP (centripetes) |
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NbAt0=0 |
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DO I=1,na |
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IF (ListAt(I).AND.(.NOT.DejaFait(I)).AND. & |
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(Lies_CP(I,0).eq.NMinCP)) THEN |
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NbAt0=NbAt0+1 |
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AtCP0(NbAt0)=I |
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IF (DEBUG) WRITE(*,*) "Center atom",NbAt0,I,Atome(I) |
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END IF |
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END DO |
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AtCP0(NbAt0+1)=0 |
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NbAt0r=NbAt0 |
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|
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IF (Debug) WRITE(*,*) 'DBG ZmatBuld - NCP0,AtCP0 ',NbAt0, & |
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(AtCP0(i),i=1,NbAt0) |
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|
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! On va les traiter tous en construisant les molecules en partant d'eux |
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! Le premier atome sans CP est different des autres car il fixe |
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! l'origine |
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|
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!First atom |
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IF (Izm==0) THEN |
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FFirst=.FALSE. |
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if (debug) WRITE(*,*) 'DBG ZmatBuil - Treating Izm=1' |
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! IZm=1 |
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! Boucle pour trouver celui qui a le plus d'atomes CF |
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IdAt0=0 |
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VCF=-1 |
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DO I=1,NbAt0 |
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! WRITE(*,*) 'DBG ZmatB',I,AtCP0(I) |
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if (AtCP0(I).NE.0) THEN |
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ICat=AtCP0(I) |
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if (Lies_CF(ICAt,0).gt.VCF) THEN |
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IdAt0=ICat |
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IdxAt0=I |
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VCF=Lies_CF(ICAt,0) |
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END IF |
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END IF |
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END DO |
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|
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! IF (debug) WRITE(*,*) 'DBG ZmatBuil - VCF, IdxAt0,IdAt0', |
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! & VCF, IdxAt0,IdAt0 |
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! all atoms with NMinCP CP links do not have CF links... not a good choice to start |
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! building the molecule(s) around them... we increase NMinCP |
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AtCP0(IdxAt0)=0 |
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NbAt0r=NbAt0r-1 |
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|
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! WRITE(IOOUT,*) 'Atome 1', IdAt0, Nom(Atome(IdAt0)) |
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Izm1=IdAt0 |
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Izm=Izm+1 |
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|
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ind_zmat(izm,1)=Izm1 |
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ind_zmat(izm,2)=0 |
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ind_zmat(izm,3)=0 |
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ind_zmat(izm,4)=0 |
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ind_zmat(izm,5)=0 |
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val_zmat(izm,1)=0.0 |
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val_zmat(izm,2)=0.0 |
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val_zmat(izm,3)=0.0 |
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DejaFait(Izm1)=.True. |
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|
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END IF ! end of izm==1 test |
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|
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! On construit la premiere couche qui est speciale car elle fixe les |
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! axes. |
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! Plusieurs cas sont possibles suivant le nb d'atomes CF |
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IdAt0=ind_zmat(1,1) |
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Izm1=IdAt0 |
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|
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!Second atom |
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IF ((izm==1).AND.(NAtreat.ge.2)) THEN |
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Done=.FALSE. |
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if (debug) WRITE(*,*) 'DBG ZmatBuil - Treating Izm=2' |
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! Two cases: 1) We are constructing the first fragment: FIzm1=.T. |
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! 2) We are constructing the second fragment: FIzm1=.F. |
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! in this case, we select one CP0 atom to start with |
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IF (FFirst) THEN |
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FFirst=.FALSE. |
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! This is the first atom to be dealt with |
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! We look for a CP0 |
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If (NbAt0r.ge.1) THEN |
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IdAt0=0 |
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VCF=-1 |
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WRITE(*,*) 'DBG ZBuild Izm=2:AtCP0',(AtCP0(I),I=1,NbAt0) |
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DO I=1,NbAt0 |
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if (AtCP0(I).NE.0) THEN |
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ICat=AtCP0(I) |
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if (Lies_CF(I,0).gt.VCF) THEN |
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Izm2=ICat |
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IdxAt0=I |
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VCF=Lies_CF(ICAt,0) |
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END IF |
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END IF |
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END DO |
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WRITE(*,*) 'DBG ZBuild Izm=2:izm2,IdxAt0,VCF,AtCP0(1)', & |
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izm2,IdxAt0,VCF,AtCP0(1) |
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NbAt0r=NbAt0r-1 |
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Done=.TRUE. |
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END IF |
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|
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! If we do not have a CP0 available the other tests are identical |
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! for cases 1 and 2... |
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END IF |
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IF (.NOT.DONE) THEN |
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IF (Lies_CF(IdAt0,0).ge.1) THEN |
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IZm2=Lies_CF(IdAt0,1) |
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WRITE(*,*) 'DBG ZBuild Lies_CF(IdAt0,0).ge.1', & |
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Lies_CF(IdAt0,0),izm2 |
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ELSE |
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! First atom is not linked to anything... we look for the second CP0 atom |
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! if we have one.. |
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If (NbAt0r.ge.1) THEN |
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IdAt0=0 |
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VCF=-1 |
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IF (DEBUG) WRITE(*,*) 'DBG ZBuild Izm=2:AtCP0', & |
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(AtCP0(I),I=1,NbAt0) |
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DO I=1,NbAt0 |
| 287 |
if (AtCP0(I).NE.0) THEN |
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ICat=AtCP0(I) |
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if (Lies_CF(I,0).gt.VCF) THEN |
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Izm2=ICat |
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IdxAt0=I |
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VCF=Lies_CF(ICAt,0) |
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END IF |
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END IF |
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END DO |
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IF (DEBUG) WRITE(*,*) 'DBG ZBuild Izm=2:izm2,IdxAt0,VCF,AtCP0(1)', & |
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izm2,IdxAt0,VCF,AtCP0(1) |
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NbAt0r=NbAt0r-1 |
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ELSE |
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! we do not have another CP0 atom... but we know that there |
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! is at least two atoms... we look for the closest atom to Izm1 |
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Izm2=0 |
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Dist=1.D99 |
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DO I=1,Na |
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IF (ListAt(I).AND.(.NOT.Dejafait(I))) THEN |
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CALL vecteur(IZm1,I,x,y,z,vx1,vy1,vz1,norm1) |
| 307 |
if (Norm1.lt.Dist) IZm2=I |
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END IF |
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END DO |
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END IF |
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END IF |
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END IF |
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CALL vecteur(IZm1,IZm2,x,y,z,vx1,vy1,vz1,norm1) |
| 314 |
|
| 315 |
Izm=Izm+1 |
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|
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ind_zmat(izm,1)=izm2 |
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ind_zmat(izm,2)=izm1 |
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ind_zmat(izm,3)=0 |
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ind_zmat(izm,4)=0 |
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ind_zmat(izm,5)=0 |
| 322 |
val_zmat(izm,1)=norm1 |
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val_zmat(izm,2)=0.0 |
| 324 |
val_zmat(izm,3)=0.0 |
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DejaFait(Izm2)=.TRUE. |
| 326 |
|
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END IF ! end of izm==2 test |
| 328 |
|
| 329 |
Izm1=ind_zmat(1,1) |
| 330 |
Izm2=ind_zmat(2,1) |
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|
| 332 |
! Third atom |
| 333 |
|
| 334 |
IF ((Izm==2).AND.(NAtreat.ge.3)) THEN |
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Done=.FALSE. |
| 336 |
if (debug) WRITE(*,*) 'DBG ZmatBuil - Treating Izm=3',FFirst |
| 337 |
! Two cases: 1) We are constructing the first fragment: FIzm1=.T. |
| 338 |
! 2) We are constructing the second fragment: FIzm1=.F. |
| 339 |
! in this case, we select one CP0 atom to start with |
| 340 |
IF (FFirst) THEN |
| 341 |
FFirst=.FALSE. |
| 342 |
! This is the first atom to be dealt with |
| 343 |
! We look for a CP0 |
| 344 |
If (NbAt0r.ge.1) THEN |
| 345 |
IdAt0=0 |
| 346 |
VCF=-1 |
| 347 |
DO I=1,NbAt0 |
| 348 |
if (AtCP0(I).NE.0) THEN |
| 349 |
ICat=AtCP0(I) |
| 350 |
if (Lies_CF(I,0).gt.VCF) THEN |
| 351 |
Izm3=ICat |
| 352 |
IdxAt0=I |
| 353 |
VCF=Lies_CF(ICAt,0) |
| 354 |
END IF |
| 355 |
END IF |
| 356 |
END DO |
| 357 |
NbAt0r=NbAt0r-1 |
| 358 |
Done=.TRUE. |
| 359 |
END IF |
| 360 |
! If we do not have a CP0 available the other tests are identical |
| 361 |
! for cases 1 and 2... |
| 362 |
END IF |
| 363 |
IF (.NOT.Done) THEN |
| 364 |
WRITE(*,*) 'DBG ZmatBuild: Done false for izm=3' |
| 365 |
IF (Lies_CF(izm1,0).ge.2) THEN |
| 366 |
! easiest case: the first atom is linked to at least 2 atoms. |
| 367 |
WRITE(*,*) 'DBG ZmtB-izm3:Lies_CF(izm1,0)>=2 ' |
| 368 |
I=1 |
| 369 |
DO WHILE ((.NOT.ListAt(Lies_CF(izm1,I))) & |
| 370 |
.OR.(DejaFait(Lies_CF(izm1,I)))) |
| 371 |
I=I+1 |
| 372 |
END DO |
| 373 |
izm3=Lies_CF(Izm1,I) |
| 374 |
Done=.TRUE. |
| 375 |
ELSEIF (Lies_CF(Izm2,0).ge.1) THEN |
| 376 |
! a bit more complex: first atom is linked to one atom (Izm2) |
| 377 |
! but luckily 2nd atom is linked to at least one atom |
| 378 |
I=1 |
| 379 |
DO WHILE ((.NOT.ListAt(Lies_CF(izm2,I))) & |
| 380 |
.OR.(DejaFait(Lies_CF(izm2,I))).AND.(I.le.Lies_CF(Izm2,0))) |
| 381 |
I=I+1 |
| 382 |
END DO |
| 383 |
IF (I.LE.Lies_CF(Izm2,0)) THEN |
| 384 |
Izm3=Lies_CF(izm2,I) |
| 385 |
WRITE(*,*) 'DBG ZmtB-izm3:Lies_CF(izm2,0)>=1 and ok ' |
| 386 |
! We exchange Izm1 and Izm2 because the logical order is Izm3 linked |
| 387 |
! to Izm2 and not to Izm1 as is the default later |
| 388 |
IzmTmp=Izm2 |
| 389 |
Izm2=Izm1 |
| 390 |
Izm1=IzmTmp |
| 391 |
Done=.TRUE. |
| 392 |
END IF |
| 393 |
END IF |
| 394 |
IF (.NOT.Done) THEN |
| 395 |
! None of the first two atoms has links to a third atom... |
| 396 |
! we take it from the CP0 if possible... |
| 397 |
If (NbAt0r.ge.1) THEN |
| 398 |
WRITE(*,*) 'DBG ZmatB izm=3',NbAt0r |
| 399 |
IdAt0=0 |
| 400 |
VCF=-1 |
| 401 |
DO I=1,NbAt0 |
| 402 |
if (AtCP0(I).NE.0) THEN |
| 403 |
ICat=AtCP0(I) |
| 404 |
if (Lies_CF(I,0).gt.VCF) THEN |
| 405 |
Izm3=ICat |
| 406 |
IdxAt0=I |
| 407 |
VCF=Lies_CF(ICAt,0) |
| 408 |
END IF |
| 409 |
END IF |
| 410 |
END DO |
| 411 |
NbAt0r=NbAt0r-1 |
| 412 |
WRITE(*,*) 'DBG ZmatB izm=3',NbAt0r,Izm3 |
| 413 |
ELSE |
| 414 |
! Or the atom closest to 1 |
| 415 |
Izm3=0 |
| 416 |
Dist=1.D99 |
| 417 |
DO I=1,Na |
| 418 |
IF (ListAt(I).AND.(.NOT.Dejafait(I))) THEN |
| 419 |
CALL vecteur(IZm1,I,x,y,z,vx1,vy1,vz1,norm1) |
| 420 |
if (Norm1.lt.Dist) IZm3=I |
| 421 |
END IF |
| 422 |
END DO |
| 423 |
END IF |
| 424 |
END IF |
| 425 |
END IF |
| 426 |
|
| 427 |
CALL vecteur(IZm1,IZm2,x,y,z,vx1,vy1,vz1,norm1) |
| 428 |
CALL vecteur(izm1,izm3,x,y,z,vx2,vy2,vz2,norm2) |
| 429 |
val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 430 |
|
| 431 |
! write(*,11) n1,n2,norm1,n3,val |
| 432 |
|
| 433 |
Izm=Izm+1 |
| 434 |
|
| 435 |
ind_zmat(izm,1)=izm3 |
| 436 |
ind_zmat(izm,2)=izm1 |
| 437 |
ind_zmat(izm,3)=izm2 |
| 438 |
ind_zmat(izm,4)=0 |
| 439 |
ind_zmat(izm,5)=0 |
| 440 |
val_zmat(izm,1)=norm2 |
| 441 |
val_zmat(izm,2)=val |
| 442 |
val_zmat(izm,3)=0.0 |
| 443 |
DejaFait(Izm3)=.TRUE. |
| 444 |
|
| 445 |
END IF ! end of test izm=3 |
| 446 |
|
| 447 |
! We add all atoms CF atoms linked to the already present atoms in the zmat to |
| 448 |
! the "to do" list: |
| 449 |
! Les atomes CF lies a IdAt0 sont mis en attente pour |
| 450 |
! etre traites |
| 451 |
|
| 452 |
! For 'historical' reasons, the first atom links have to be dealt with |
| 453 |
! in a special way... now ! |
| 454 |
|
| 455 |
if (Izm.ge.NaTreat) Return |
| 456 |
|
| 457 |
|
| 458 |
WRITE(*,*) 'DBG ZmatBuild Izm0',Izm0 |
| 459 |
|
| 460 |
if (debug) THEN |
| 461 |
WRITE(*,*) 'ind_zmat' |
| 462 |
DO I=1,na |
| 463 |
WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 464 |
END DO |
| 465 |
END IF |
| 466 |
|
| 467 |
IF (FFIrst) GOTO 9753 |
| 468 |
|
| 469 |
I=Ind_zmat(Izm0,1) |
| 470 |
DO IdAtl=1,Lies_CF(I,0) |
| 471 |
Izm4= Lies_CF(I,IdAtl) |
| 472 |
! WRITE(IOOUT,*) 'Atome ',Izm+1,Izm4,Nom(Atome(Izm4)),Izm1, |
| 473 |
! $Izm2,Izm3 |
| 474 |
IF (ListAt(Izm4).AND.(.NOT.DejaFait(Izm4))) THEN |
| 475 |
Izm=Izm+1 |
| 476 |
Call AddLigne(Izm,Izm4,Izm1,Izm2,Izm3,ind_zmat,val_zmat, & |
| 477 |
x,y,z) |
| 478 |
DejaFait(Izm4)=.TRUE. |
| 479 |
END IF |
| 480 |
END DO |
| 481 |
! END IF |
| 482 |
|
| 483 |
if (debug) THEN |
| 484 |
WRITE(*,*) 'ind_zmat' |
| 485 |
DO I=1,na |
| 486 |
WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 487 |
END DO |
| 488 |
END IF |
| 489 |
|
| 490 |
if (Izm.ge.NaTreat) Return |
| 491 |
|
| 492 |
IndFin=1 |
| 493 |
DO I=Izm0,Izm |
| 494 |
Iat=ind_zmat(I,1) |
| 495 |
! Do iaf=1,Lies_CF(Iat,0) |
| 496 |
!! if (ListAt(Lies_CF(IAt,iaf)).AND. |
| 497 |
!! & (.NOT.DejaFait(Lies_CF(IAt,iaf)))) THEN |
| 498 |
! if (ListAt(Lies_CF(IAt,iaf))) THEN |
| 499 |
! CAfaire(IndFin)=Lies_CF(IAt,Iaf) |
| 500 |
CaFaire(IndFin)=Iat |
| 501 |
IndFin=IndFin+1 |
| 502 |
! END IF |
| 503 |
! END DO |
| 504 |
END DO |
| 505 |
CAfaire(IndFin)=0 |
| 506 |
|
| 507 |
if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 508 |
|
| 509 |
if (debug) WRITE(*,*) 'DBG ZmatBuil - Treating Izm=4' |
| 510 |
|
| 511 |
! on a cree la premiere couche autour du premier centre |
| 512 |
! reste a finir les autres couches |
| 513 |
IndAFaire=1 |
| 514 |
if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 515 |
Do WHILE (Cafaire(IndAFaire).ne.0) |
| 516 |
IAt0=Cafaire(IndAfaire) |
| 517 |
if (debug) WRITE(*,*) "IndAFaire,IAt0,Lies_CF(IAt0,0)", & |
| 518 |
IndAFaire,IAt0,Lies_CF(IAt0,0) |
| 519 |
if (Lies_CF(IAt0,0).ge.1) THEN |
| 520 |
! IAt0 est l'atome pour lequel on construit la couche suivante |
| 521 |
! le premier atome lie est particulier car il definit l'orientation |
| 522 |
! de ce fragment |
| 523 |
IAti=Lies_CF(IAt0,1) |
| 524 |
WRITE(IOOUT,*) 'IAti:',IAti |
| 525 |
IAtd=IAt0 |
| 526 |
WRITE(IOOUT,*) 'IAtd:',IAtd |
| 527 |
IAtv=Lies_CP(IAt0,1) |
| 528 |
WRITE(IOOUT,*) 'IAtv:',IAtv |
| 529 |
IIAtdh=1 |
| 530 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 531 |
DO WHILE (Iatdh.eq.IAt0) |
| 532 |
IIatdh=IIatdh+1 |
| 533 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 534 |
END DO |
| 535 |
IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 536 |
WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 537 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 538 |
Izm=Izm+1 |
| 539 |
if (debug) WRITE(*,*) 'izm,IAti,IAtd,IAtv,IAtdh', & |
| 540 |
izm,IAti,IAtd,IAtv,IAtdh |
| 541 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 542 |
ind_zmat,val_zmat ,x,y,z) |
| 543 |
DejaFait(IAti)=.TRUE. |
| 544 |
END IF |
| 545 |
|
| 546 |
CAfaire(IndFin)=Lies_CF(IAt0,1) |
| 547 |
IndFin=IndFin+1 |
| 548 |
! Le traitement des autres est plus facile |
| 549 |
IAtdh=Lies_CF(IAt0,1) |
| 550 |
DO IAta=2,Lies_CF(IAt0,0) |
| 551 |
IAtI=Lies_CF(IAt0,IAta) |
| 552 |
CAfaire(IndFin)=IAtI |
| 553 |
IndFin=IndFin+1 |
| 554 |
|
| 555 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 556 |
Izm=Izm+1 |
| 557 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh,ind_zmat & |
| 558 |
,val_zmat,x,y,z) |
| 559 |
DejaFait(IAti)=.TRUE. |
| 560 |
END IF |
| 561 |
END DO |
| 562 |
CAfaire(IndFin)=0 |
| 563 |
END IF |
| 564 |
IndAFaire=IndAFaire+1 |
| 565 |
if (debug) WRITE(IOOUT,*) "IndAfaire,CaFaire:",IndAfaire, & |
| 566 |
CaFaire |
| 567 |
END DO |
| 568 |
|
| 569 |
IndFin=1 |
| 570 |
DO I=1,Izm0 |
| 571 |
Iat=ind_zmat(I,1) |
| 572 |
! Do iaf=1,Lies_CF(Iat,0) |
| 573 |
if (ListAt(IAt).AND. & |
| 574 |
(.NOT.DejaFait(IAt))) THEN |
| 575 |
! if (ListAt(Lies_CF(IAt,iaf))) THEN |
| 576 |
! CAfaire(IndFin)=Lies_CF(IAt,Iaf) |
| 577 |
CaFaire(IndFin)=Iat |
| 578 |
IndFin=IndFin+1 |
| 579 |
END IF |
| 580 |
! END DO |
| 581 |
END DO |
| 582 |
CAfaire(IndFin)=0 |
| 583 |
|
| 584 |
if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 585 |
|
| 586 |
if (debug) WRITE(*,*) 'DBG ZmatBuil - Treating Izm=4' |
| 587 |
|
| 588 |
! on a cree la premiere couche autour du premier centre |
| 589 |
! reste a finir les autres couches |
| 590 |
IndAFaire=1 |
| 591 |
if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 592 |
Do WHILE (Cafaire(IndAFaire).ne.0) |
| 593 |
IAt0=Cafaire(IndAfaire) |
| 594 |
if (debug) WRITE(*,*) "IndAFaire,IAt0,Lies_CF(IAt0,0)", & |
| 595 |
IndAFaire,IAt0,Lies_CF(IAt0,0) |
| 596 |
if (Lies_CF(IAt0,0).ge.1) THEN |
| 597 |
! IAt0 est l'atome pour lequel on construit la couche suivante |
| 598 |
! le premier atome lie est particulier car il definit l'orientation |
| 599 |
! de ce fragment |
| 600 |
IAti=Lies_CF(IAt0,1) |
| 601 |
WRITE(IOOUT,*) 'IAti:',IAti |
| 602 |
IAtd=IAt0 |
| 603 |
WRITE(IOOUT,*) 'IAtd:',IAtd |
| 604 |
IAtv=Lies_CP(IAt0,1) |
| 605 |
WRITE(IOOUT,*) 'IAtv:',IAtv |
| 606 |
IIAtdh=1 |
| 607 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 608 |
DO WHILE (Iatdh.eq.IAt0) |
| 609 |
IIatdh=IIatdh+1 |
| 610 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 611 |
END DO |
| 612 |
IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 613 |
WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 614 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 615 |
Izm=Izm+1 |
| 616 |
if (debug) WRITE(*,*) 'izm,IAti,IAtd,IAtv,IAtdh', & |
| 617 |
izm,IAti,IAtd,IAtv,IAtdh |
| 618 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 619 |
ind_zmat,val_zmat ,x,y,z) |
| 620 |
DejaFait(IAti)=.TRUE. |
| 621 |
END IF |
| 622 |
|
| 623 |
CAfaire(IndFin)=Lies_CF(IAt0,1) |
| 624 |
IndFin=IndFin+1 |
| 625 |
! Le traitement des autres est plus facile |
| 626 |
IAtdh=Lies_CF(IAt0,1) |
| 627 |
DO IAta=2,Lies_CF(IAt0,0) |
| 628 |
IAtI=Lies_CF(IAt0,IAta) |
| 629 |
CAfaire(IndFin)=IAtI |
| 630 |
IndFin=IndFin+1 |
| 631 |
|
| 632 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 633 |
Izm=Izm+1 |
| 634 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh,ind_zmat & |
| 635 |
,val_zmat,x,y,z) |
| 636 |
DejaFait(IAti)=.TRUE. |
| 637 |
END IF |
| 638 |
END DO |
| 639 |
CAfaire(IndFin)=0 |
| 640 |
END IF |
| 641 |
IndAFaire=IndAFaire+1 |
| 642 |
if (debug) WRITE(IOOUT,*) "IndAfaire,CaFaire:",IndAfaire, & |
| 643 |
CaFaire |
| 644 |
END DO |
| 645 |
|
| 646 |
|
| 647 |
! On a fini de creer la molecule autour du premier atome 'centre' |
| 648 |
! Pour les autres c'est presque id... sauf que les axes sont deja fixes |
| 649 |
! On pourrait imaginer de mettre des atomes fictifs pour redefinir des axes |
| 650 |
! locaux... dans une autre version |
| 651 |
! V2.0 |
| 652 |
9753 FFirst=.FALSE. |
| 653 |
if (debug) THEN |
| 654 |
WRITE(*,*) 'NbAt0r',NbAt0r,AtCP0 |
| 655 |
END IF |
| 656 |
DO I=1,NbAt0r |
| 657 |
! Boucle pour trouver celui qui a le plus d'atomes CF |
| 658 |
IdAt0=0 |
| 659 |
VCF=-1 |
| 660 |
DO ICP0=1,NbAt0 |
| 661 |
if (AtCP0(ICP0).NE.0) THEN |
| 662 |
ICat=AtCP0(ICP0) |
| 663 |
if (Lies_CF(ICAt,0).gt.VCF) THEN |
| 664 |
IdAt0=ICat |
| 665 |
IdxAt0=ICP0 |
| 666 |
VCF=Lies_CF(ICAt,0) |
| 667 |
END IF |
| 668 |
END IF |
| 669 |
END DO |
| 670 |
AtCP0(IdxAt0)=0 |
| 671 |
|
| 672 |
IF (debug) WRITE(*,*) 'Adding fragment centered on ',IdAt0, & |
| 673 |
LIAISONS(IdAt0,0) |
| 674 |
IF (debug) WRITE(*,*) 'Center linked to ',Lies_CF(IdAt0,0), & |
| 675 |
' atoms' |
| 676 |
! if (LIAISONS(IdAt0,0).EQ.0) goto 12345 |
| 677 |
|
| 678 |
if (debug) THEN |
| 679 |
WRITE(IOOUT,*) 'LIAISONS tralala',nbcycle |
| 680 |
DO IAt=1,na |
| 681 |
WRITE(IOOUT,1003) iat,(LIAISONS(Iat,Jat),Jat=0,NMaxL) |
| 682 |
END DO |
| 683 |
END IF |
| 684 |
1003 FORMAT(1X,I5,' - ',12(I5)) |
| 685 |
! Boucle pour voir quel est l'atome du fragment precedent qui est le plus |
| 686 |
! proche de celui ci |
| 687 |
! Rq: si ce sont des cycles lies, il pourrait etre malin de rechercher |
| 688 |
! a quoi il etait lie. |
| 689 |
norm2=1.e6 |
| 690 |
Idx=0 |
| 691 |
DO ICAt=1,Izm |
| 692 |
CALL vecteur(Idat0,ind_zmat(icat,1),x,y,z,vx1,vy1,vz1 & |
| 693 |
,norm1) |
| 694 |
if (norm2.ge.norm1) THEN |
| 695 |
norm2=norm1 |
| 696 |
Idx=Icat |
| 697 |
END IF |
| 698 |
END DO |
| 699 |
IF (debug) WRITE(*,*) 'Link between fragments ',IdAt0, & |
| 700 |
ind_zmat(Idx,1), ' -- Idx=',Idx |
| 701 |
|
| 702 |
! Despite the fact that this atom has officialy no CP atom |
| 703 |
! we add one into its list; the one just found |
| 704 |
Lies_CP(IdAt0,0)=Lies_CP(IdAt0,0)+1 |
| 705 |
Lies_CP(Idat0,Lies_CP(IdAt0,0))= ind_zmat(Idx,1) |
| 706 |
Lies_CP(Idat0,Lies_CP(IdAt0,0)+1)=0 |
| 707 |
|
| 708 |
|
| 709 |
! on a l'indice... on va rajouter cet atome a la liste ! |
| 710 |
izm=izm+1 |
| 711 |
n1=ind_zmat(Idx,1) |
| 712 |
! Petit probleme si Idx<=2 |
| 713 |
IF (Idx.EQ.1) THEN |
| 714 |
! Pb non negligeable ... |
| 715 |
IF (izm.ge.2) THEN |
| 716 |
IAtv=ind_zmat(2,1) |
| 717 |
IAtdh=ind_zmat(3,1) |
| 718 |
ELSE |
| 719 |
WRITE(*,*) '2 frag, le 1er a moins de 2 atomes..' |
| 720 |
WRITE(*,*) "J'ai merde... " |
| 721 |
STOP |
| 722 |
END IF |
| 723 |
ELSEIF (Idx.EQ.2) THEN |
| 724 |
IAtv=1 |
| 725 |
IF (izm.ge.2) THEN |
| 726 |
IAtdh=ind_zmat(3,1) |
| 727 |
ELSE |
| 728 |
WRITE(*,*) '2 frag, le 1er a moins de 2 atomes...' |
| 729 |
WRITE(*,*) "J'ai merde... " |
| 730 |
STOP |
| 731 |
END IF |
| 732 |
ELSE |
| 733 |
IAtv=ind_zmat(Idx,2) |
| 734 |
IAtdh=ind_zmat(Idx,3) |
| 735 |
END IF |
| 736 |
|
| 737 |
! WRITE(*,*) "Outchilou IAtv, IAtdh", IAtv, IAtdh,n1 |
| 738 |
CALL vecteur(n1,IdAt0,x,y,z,vx1,vy1,vz1,norm1) |
| 739 |
CALL vecteur(n1,IAtv,x,y,z,vx2,vy2,vz2,norm2) |
| 740 |
val=angle(vx1,vy1,vz1,norm1, & |
| 741 |
vx2,vy2,vz2,norm2) |
| 742 |
if (debug) WRITE(*,*) 'Angle val:1',IdAt0,n1,IAtv,val |
| 743 |
if ((abs(val).LE.10.).OR.(abs(pi-val).le.10.)) THEN |
| 744 |
IAtv=IAtdh |
| 745 |
! Ceci pose pb si Idx<=3... a traiter plus tard |
| 746 |
IF (Idx.ge.3) THEN |
| 747 |
IAtdh=ind_zmat(Idx,4) |
| 748 |
ELSE |
| 749 |
if (izm.ge.4) THEN |
| 750 |
IAtdh=4 |
| 751 |
ELSE |
| 752 |
WRITE(*,*) 'Pb Angle Val+idx=3+izm<=4' |
| 753 |
STOP |
| 754 |
END IF |
| 755 |
END IF |
| 756 |
END IF |
| 757 |
Call AddLigne(Izm,IdAt0,ind_zmat(Idx,1),IAtv,IAtdh, & |
| 758 |
ind_zmat,val_zmat,x,y,z) |
| 759 |
DejaFait(IdAt0)=.TRUE. |
| 760 |
|
| 761 |
IndFin=1 |
| 762 |
IAtd=IdAt0 |
| 763 |
n1=IAtdh |
| 764 |
IAtdh=IAtv |
| 765 |
IAtv=ind_zmat(Idx,1) |
| 766 |
! On ajoute les atomes lies a cet atome dans la liste a faire |
| 767 |
Do iaf=1,Lies_CF(IdAt0,0) |
| 768 |
IatI=Lies_CF(IdAt0,Iaf) |
| 769 |
! We check that this atom is not the one that is the closest to |
| 770 |
! the center atom |
| 771 |
if (IAtv.Ne.IAtI) THEN |
| 772 |
IF (debug) WRITE(*,*) 'Adding atom',IAtI, & |
| 773 |
'to CAFaire in pos',iaf |
| 774 |
CAfaire(IndFin)=IAtI |
| 775 |
IndFin=IndFin+1 |
| 776 |
! On les ajoute aussi dans la zmat |
| 777 |
If (ListAt(IAtI).AND.(.NOT.DejaFait(IatI))) THEN |
| 778 |
izm=izm+1 |
| 779 |
WRITE(*,*) "Outchili IAtv, IAtdh,IAtI", IAtv, IAtdh,IAtI |
| 780 |
CALL vecteur(IAtI,IAtD,x,y,z,vx1,vy1,vz1,norm1) |
| 781 |
CALL vecteur(IAtI,IAtv,x,y,z,vx2,vy2,vz2,norm2) |
| 782 |
val=angle(vx1,vy1,vz1,norm1, vx2,vy2,vz2,norm2) |
| 783 |
if (debug) & |
| 784 |
WRITE(*,*) 'Angle val:2',IAtI,IAtD,IAtv,val |
| 785 |
if ((abs(val).LE.10.).OR. & |
| 786 |
(abs(180.-abs(val)).le.10.)) THEN |
| 787 |
Call AddLigne(Izm,IAtI,IAtv,IAtdh,n1, & |
| 788 |
ind_zmat,val_zmat,x,y,z) |
| 789 |
DejaFait(Iati)=.TRUE. |
| 790 |
ELSE |
| 791 |
Call AddLigne(Izm,IAtI,IAtD,IAtv,IAtdh, & |
| 792 |
ind_zmat,val_zmat,x,y,z) |
| 793 |
DejaFait(Iati)=.TRUE. |
| 794 |
END IF |
| 795 |
END IF |
| 796 |
END IF |
| 797 |
END DO |
| 798 |
CAfaire(IndFin)=0 |
| 799 |
|
| 800 |
! On traite le reste de ce fragment !! |
| 801 |
IndAFaire=1 |
| 802 |
WRITE(IOOUT,*) CaFaire |
| 803 |
Do WHILE (Cafaire(IndAFaire).ne.0) |
| 804 |
IAt0=Cafaire(IndAfaire) |
| 805 |
if (Lies_CF(IAt0,0).ge.1) THEN |
| 806 |
! IAt0 est l'atome pour lequel on construit la couche suivante |
| 807 |
! le premier atome lie est particulier car il definit l'orientation |
| 808 |
! de ce fragment |
| 809 |
Itmp=1 |
| 810 |
IAti=Lies_CF(IAt0,Itmp) |
| 811 |
DO WHILE (DejaFait(IAti).AND. & |
| 812 |
(Itmp.Le.Lies_CF(IAt0,0))) |
| 813 |
Itmp=Itmp+1 |
| 814 |
IAti=Lies_CF(IAt0,ITmp) |
| 815 |
END DO |
| 816 |
If (ListAt(IAtI).AND.(.NOT.DejaFait(IatI))) THEN |
| 817 |
IF (debug) WRITE(IOOUT,*) 'IAti:',IAti |
| 818 |
IAtd=IAt0 |
| 819 |
IF (debug) WRITE(IOOUT,*) 'IAtd:',IAtd |
| 820 |
IAtv=Lies_CP(IAt0,1) |
| 821 |
IF (debug) WRITE(IOOUT,*) 'IAtv:',IAtv |
| 822 |
IIAtdh=1 |
| 823 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 824 |
DO WHILE (Iatdh.eq.IAt0) |
| 825 |
IIatdh=IIatdh+1 |
| 826 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 827 |
END DO |
| 828 |
IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 829 |
IF (debug) WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 830 |
Izm=Izm+1 |
| 831 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 832 |
ind_zmat,val_zmat,x,y,z) |
| 833 |
DejaFait(Iati)=.TRUE. |
| 834 |
! Le traitement des autres est plus facile |
| 835 |
IAtdh=Lies_CF(IAt0,ITmp) |
| 836 |
DO IAta=ITmp+1,Lies_CF(IAt0,0) |
| 837 |
IAtI=Lies_CF(IAt0,IAta) |
| 838 |
If (ListAt(IAtI).AND.(.NOT.DejaFait(IatI))) & |
| 839 |
THEN |
| 840 |
Izm=Izm+1 |
| 841 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 842 |
ind_zmat,val_zmat,x,y,z) |
| 843 |
DejaFait(Iati)=.TRUE. |
| 844 |
END IF |
| 845 |
END DO |
| 846 |
END IF |
| 847 |
|
| 848 |
! On ajoute les atomes lies a cet atome dans la liste a faire |
| 849 |
Do iaf=1,Lies_CF(IAt0,0) |
| 850 |
CAfaire(IndFin)=Lies_CF(IAt0,Iaf) |
| 851 |
IndFin=IndFin+1 |
| 852 |
END DO |
| 853 |
CAfaire(IndFin)=0 |
| 854 |
END IF |
| 855 |
IndAFaire=IndAFaire+1 |
| 856 |
END DO |
| 857 |
!12345 CONTINUE |
| 858 |
END DO |
| 859 |
|
| 860 |
WRITE(*,*) 'TOTOTOTOTOTOTOTOT' |
| 861 |
|
| 862 |
if (debug) THEN |
| 863 |
WRITE(*,*) 'ind_zmat' |
| 864 |
DO I=1,na |
| 865 |
WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 866 |
END DO |
| 867 |
END IF |
| 868 |
|
| 869 |
IndFin=1 |
| 870 |
DO I=1,Izm0 |
| 871 |
Iat=ind_zmat(I,1) |
| 872 |
Do iaf=1,Lies_CF(Iat,0) |
| 873 |
IIat=Lies_CF(Iat,iaf) |
| 874 |
if (ListAt(iIAt).AND. & |
| 875 |
(.NOT.DejaFait(iIAt))) THEN |
| 876 |
IAti=IIat |
| 877 |
WRITE(IOOUT,*) 'IAti:',IAti |
| 878 |
IAtd=IAt0 |
| 879 |
WRITE(IOOUT,*) 'IAtd:',IAtd |
| 880 |
IAtv=Lies_CP(IAt0,1) |
| 881 |
WRITE(IOOUT,*) 'IAtv:',IAtv |
| 882 |
IIAtdh=1 |
| 883 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 884 |
DO WHILE (Iatdh.eq.IAt0) |
| 885 |
IIatdh=IIatdh+1 |
| 886 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 887 |
END DO |
| 888 |
IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 889 |
WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 890 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 891 |
Izm=Izm+1 |
| 892 |
if (debug) WRITE(*,*) 'izm,IAti,IAtd,IAtv,IAtdh', & |
| 893 |
izm,IAti,IAtd,IAtv,IAtdh |
| 894 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 895 |
ind_zmat,val_zmat ,x,y,z) |
| 896 |
DejaFait(IAti)=.TRUE. |
| 897 |
CaFaire(IndFin)=iIat |
| 898 |
IndFin=IndFin+1 |
| 899 |
END IF |
| 900 |
END IF |
| 901 |
END DO |
| 902 |
END DO |
| 903 |
CAfaire(IndFin)=0 |
| 904 |
|
| 905 |
if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 906 |
|
| 907 |
if (debug) WRITE(*,*) 'DBG ZmatBuil - Toto' |
| 908 |
if (debug) THEN |
| 909 |
WRITE(*,*) 'ind_zmat' |
| 910 |
DO I=1,na |
| 911 |
WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 912 |
END DO |
| 913 |
END IF |
| 914 |
|
| 915 |
! on a cree la premiere couche autour du premier centre |
| 916 |
! reste a finir les autres couches |
| 917 |
IndAFaire=1 |
| 918 |
if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 919 |
Do WHILE (Cafaire(IndAFaire).ne.0) |
| 920 |
IAt0=Cafaire(IndAfaire) |
| 921 |
if (debug) WRITE(*,*) "IndAFaire,IAt0,Lies_CF(IAt0,0)", & |
| 922 |
IndAFaire,IAt0,Lies_CF(IAt0,0) |
| 923 |
if (Lies_CF(IAt0,0).ge.1) THEN |
| 924 |
! IAt0 est l'atome pour lequel on construit la couche suivante |
| 925 |
! le premier atome lie est particulier car il definit l'orientation |
| 926 |
! de ce fragment |
| 927 |
IAti=Lies_CF(IAt0,1) |
| 928 |
WRITE(IOOUT,*) 'IAti:',IAti |
| 929 |
IAtd=IAt0 |
| 930 |
WRITE(IOOUT,*) 'IAtd:',IAtd |
| 931 |
IAtv=Lies_CP(IAt0,1) |
| 932 |
WRITE(IOOUT,*) 'IAtv:',IAtv |
| 933 |
IIAtdh=1 |
| 934 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 935 |
DO WHILE (Iatdh.eq.IAt0) |
| 936 |
IIatdh=IIatdh+1 |
| 937 |
IAtdh=Lies_CF(IAtv,IIatdh) |
| 938 |
END DO |
| 939 |
IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 940 |
WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 941 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 942 |
Izm=Izm+1 |
| 943 |
if (debug) WRITE(*,*) 'izm,IAti,IAtd,IAtv,IAtdh', & |
| 944 |
izm,IAti,IAtd,IAtv,IAtdh |
| 945 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 946 |
ind_zmat,val_zmat ,x,y,z) |
| 947 |
DejaFait(IAti)=.TRUE. |
| 948 |
END IF |
| 949 |
|
| 950 |
CAfaire(IndFin)=Lies_CF(IAt0,1) |
| 951 |
IndFin=IndFin+1 |
| 952 |
! Le traitement des autres est plus facile |
| 953 |
IAtdh=Lies_CF(IAt0,1) |
| 954 |
DO IAta=2,Lies_CF(IAt0,0) |
| 955 |
IAtI=Lies_CF(IAt0,IAta) |
| 956 |
CAfaire(IndFin)=IAtI |
| 957 |
IndFin=IndFin+1 |
| 958 |
|
| 959 |
IF (ListAt(IAti).AND.(.NOT.DejaFait(IAti))) THEN |
| 960 |
IF (debug) & |
| 961 |
WRITE(*,*) 'DBG ZmatBuil Toto adding',Iati,Izm |
| 962 |
Izm=Izm+1 |
| 963 |
Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh,ind_zmat & |
| 964 |
,val_zmat,x,y,z) |
| 965 |
DejaFait(IAti)=.TRUE. |
| 966 |
END IF |
| 967 |
END DO |
| 968 |
CAfaire(IndFin)=0 |
| 969 |
END IF |
| 970 |
IndAFaire=IndAFaire+1 |
| 971 |
if (debug) WRITE(IOOUT,*) "Toto IndAfaire,CaFaire:",IndAfaire, & |
| 972 |
CaFaire |
| 973 |
END DO |
| 974 |
|
| 975 |
|
| 976 |
if (debug) THEN |
| 977 |
WRITE(*,*) 'ind_zmat' |
| 978 |
DO I=1,na |
| 979 |
WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 980 |
END DO |
| 981 |
END IF |
| 982 |
|
| 983 |
END |