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| 1 | 1 | pfleura2 | SUBROUTINE Calc_Zmat(na,atome,ind_zmat,val_zmat,x,y,z, & |
|---|---|---|---|
| 2 | 1 | pfleura2 | r_cov, fact) |
| 3 | 1 | pfleura2 | |
| 4 | 12 | pfleura2 | !---------------------------------------------------------------------- |
| 5 | 12 | pfleura2 | ! Copyright 2003-2014 Ecole Normale Sup?rieure de Lyon, |
| 6 | 12 | pfleura2 | ! Centre National de la Recherche Scientifique, |
| 7 | 12 | pfleura2 | ! Universit? Claude Bernard Lyon 1. All rights reserved. |
| 8 | 12 | pfleura2 | ! |
| 9 | 12 | pfleura2 | ! This work is registered with the Agency for the Protection of Programs |
| 10 | 12 | pfleura2 | ! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
| 11 | 12 | pfleura2 | ! |
| 12 | 12 | pfleura2 | ! Authors: P. Fleurat-Lessard, P. Dayal |
| 13 | 12 | pfleura2 | ! Contact: optnpath@gmail.com |
| 14 | 12 | pfleura2 | ! |
| 15 | 12 | pfleura2 | ! This file is part of "Opt'n Path". |
| 16 | 12 | pfleura2 | ! |
| 17 | 12 | pfleura2 | ! "Opt'n Path" is free software: you can redistribute it and/or modify |
| 18 | 12 | pfleura2 | ! it under the terms of the GNU Affero General Public License as |
| 19 | 12 | pfleura2 | ! published by the Free Software Foundation, either version 3 of the License, |
| 20 | 12 | pfleura2 | ! or (at your option) any later version. |
| 21 | 12 | pfleura2 | ! |
| 22 | 12 | pfleura2 | ! "Opt'n Path" is distributed in the hope that it will be useful, |
| 23 | 12 | pfleura2 | ! but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 24 | 12 | pfleura2 | ! |
| 25 | 12 | pfleura2 | ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 26 | 12 | pfleura2 | ! GNU Affero General Public License for more details. |
| 27 | 12 | pfleura2 | ! |
| 28 | 12 | pfleura2 | ! You should have received a copy of the GNU Affero General Public License |
| 29 | 12 | pfleura2 | ! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
| 30 | 12 | pfleura2 | ! |
| 31 | 12 | pfleura2 | ! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
| 32 | 12 | pfleura2 | ! for commercial licensing opportunities. |
| 33 | 12 | pfleura2 | !---------------------------------------------------------------------- |
| 34 | 12 | pfleura2 | |
| 35 | 1 | pfleura2 | use Path_module, only : Pi,max_Z, NMaxL, Nom, KINT, KREAL |
| 36 | 8 | pfleura2 | use Io_module, only : IoOut |
| 37 | 1 | pfleura2 | |
| 38 | 1 | pfleura2 | IMPLICIT NONE |
| 39 | 1 | pfleura2 | |
| 40 | 1 | pfleura2 | ! Number of atoms |
| 41 | 1 | pfleura2 | integer(KINT), INTENT(IN) :: na |
| 42 | 1 | pfleura2 | ! Mass number of atoms |
| 43 | 1 | pfleura2 | INTEGER(KINT), INTENT(IN) :: atome(na) |
| 44 | 1 | pfleura2 | ! Coordinates |
| 45 | 1 | pfleura2 | real(KREAL), INTENT(IN) :: x(na),y(na),z(na) |
| 46 | 1 | pfleura2 | ! Covalent radii |
| 47 | 1 | pfleura2 | REAL(KREAL), INTENT(IN) :: R_cov(Max_Z) |
| 48 | 1 | pfleura2 | ! Factor to determine connectivity |
| 49 | 1 | pfleura2 | REAL(KREAL) :: Fact |
| 50 | 1 | pfleura2 | ! Zmat index and values |
| 51 | 1 | pfleura2 | integer(KINT), INTENT(OUT) :: ind_zmat(na,5) |
| 52 | 1 | pfleura2 | real(KREAL),INTENT(OUT) :: val_zmat(na,3) |
| 53 | 1 | pfleura2 | |
| 54 | 1 | pfleura2 | |
| 55 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: LIAISONS(:,:) !(na,0:NMaxL |
| 56 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: LiaisonsBis(:,:) ! na,0:NMaxL |
| 57 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: LieS_CP(:,:),LieS_CF(:,:) ! (na,0:NMaxL) |
| 58 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: NbAt3(:,:) !(Na,2) |
| 59 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: CycleAt(:) !(Na) |
| 60 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: CAFaire(:) ! Na |
| 61 | 1 | pfleura2 | |
| 62 | 1 | pfleura2 | Integer(KINT) :: AtTypCycl(Max_Z) |
| 63 | 1 | pfleura2 | Integer(KINT) :: NbCycle |
| 64 | 1 | pfleura2 | real(KREAL) :: vx1,vy1,vz1,norm1 |
| 65 | 1 | pfleura2 | real(KREAL) :: vx2,vy2,vz2,norm2 |
| 66 | 2 | pfleura2 | real(KREAL) :: val |
| 67 | 1 | pfleura2 | Logical PasFini,AtTerm,Debug,Bicycle,FLie3,FirstCycle |
| 68 | 1 | pfleura2 | LOGICAL, ALLOCATABLE :: Former3(:), DejaFait(:) ! Na |
| 69 | 1 | pfleura2 | Logical FTmp |
| 70 | 1 | pfleura2 | LOGICAL F1213, F1223,F1323 |
| 71 | 1 | pfleura2 | |
| 72 | 1 | pfleura2 | INTEGER(KINT) :: I,J,K, IZM, N1,n2, N3, IL, JL |
| 73 | 1 | pfleura2 | INTEGER(KINT) :: IdAt0, I3, IAt3, Idx3, I1, I0, IAf |
| 74 | 1 | pfleura2 | INTEGER(KINT) :: Izm1,Izm2, IZm3,IZm4, VCF, ICat |
| 75 | 1 | pfleura2 | INTEGER(KINT) :: IOld, IndFin, IdAtL, IndAFaire |
| 76 | 1 | pfleura2 | INTEGER(KINT) :: IAti, IAtD, IAtv, IIAtDh, IAtDh |
| 77 | 1 | pfleura2 | INTEGER(KINT) :: IAt0, IAta, IAt, Jat,Idx |
| 78 | 1 | pfleura2 | INTEGER(KINT) :: ITmp, IAtTmp, NbAt0 |
| 79 | 1 | pfleura2 | INTEGER(KINT) :: NbLies, ICycle, IMax |
| 80 | 1 | pfleura2 | REAL(KREAL) :: d,d12, d13,d32 |
| 81 | 1 | pfleura2 | |
| 82 | 1 | pfleura2 | INTERFACE |
| 83 | 1 | pfleura2 | function valid(string) result (isValid) |
| 84 | 1 | pfleura2 | CHARACTER(*), intent(in) :: string |
| 85 | 1 | pfleura2 | logical :: isValid |
| 86 | 1 | pfleura2 | END function VALID |
| 87 | 1 | pfleura2 | |
| 88 | 1 | pfleura2 | FUNCTION angle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
| 89 | 1 | pfleura2 | use Path_module, only : Pi,KINT, KREAL |
| 90 | 1 | pfleura2 | real(KREAL) :: v1x,v1y,v1z,norm1 |
| 91 | 1 | pfleura2 | real(KREAL) :: v2x,v2y,v2z,norm2 |
| 92 | 1 | pfleura2 | real(KREAL) :: angle |
| 93 | 1 | pfleura2 | END FUNCTION ANGLE |
| 94 | 1 | pfleura2 | |
| 95 | 1 | pfleura2 | |
| 96 | 1 | pfleura2 | END INTERFACE |
| 97 | 1 | pfleura2 | |
| 98 | 1 | pfleura2 | |
| 99 | 1 | pfleura2 | |
| 100 | 1 | pfleura2 | debug=valid("Calc_zmat")
|
| 101 | 1 | pfleura2 | if (debug) WRITE(*,*) "========== Entering Calc_zmat ==========" |
| 102 | 1 | pfleura2 | |
| 103 | 1 | pfleura2 | FirstCycle=.TRUE. |
| 104 | 1 | pfleura2 | FTmp=.FALSE. |
| 105 | 1 | pfleura2 | NbCycle=0 |
| 106 | 1 | pfleura2 | DO i=1,na |
| 107 | 1 | pfleura2 | DO J=1,5 |
| 108 | 1 | pfleura2 | Ind_Zmat(i,J)=0 |
| 109 | 1 | pfleura2 | END DO |
| 110 | 1 | pfleura2 | END DO |
| 111 | 1 | pfleura2 | ALLOCATE(Former3(Na), DejaFait(Na)) |
| 112 | 1 | pfleura2 | ALLOCATE(CaFaire(Na), CycleAt(Na)) |
| 113 | 1 | pfleura2 | ALLOCATE(NbAt3(Na,2)) |
| 114 | 1 | pfleura2 | ALLOCATE(Liaisons(na,0:NMaxL),LiaisonsBis(na,0:NMaxL)) |
| 115 | 1 | pfleura2 | ALLOCATE(Lies_CP(na,0:NMaxL), Lies_CF(na,0:NMaxL)) |
| 116 | 1 | pfleura2 | |
| 117 | 1 | pfleura2 | |
| 118 | 1 | pfleura2 | WRITE(IOOUT,*) Na |
| 119 | 1 | pfleura2 | WRITE(IOOUT,*) 'Calc_zmat' |
| 120 | 1 | pfleura2 | DO I=1,na |
| 121 | 1 | pfleura2 | WRITE(IOOUT,*) NOM(Atome(I)),X(i),y(i),z(i) |
| 122 | 1 | pfleura2 | END DO |
| 123 | 1 | pfleura2 | |
| 124 | 1 | pfleura2 | if (na.le.2) THEN |
| 125 | 1 | pfleura2 | WRITE(*,*) "I do not work for less than 2 atoms :-p" |
| 126 | 1 | pfleura2 | RETURN |
| 127 | 1 | pfleura2 | END IF |
| 128 | 1 | pfleura2 | |
| 129 | 1 | pfleura2 | ! Cas particulier: 3 atomes ou moins... |
| 130 | 1 | pfleura2 | if (Na.eq.3) THEN |
| 131 | 1 | pfleura2 | d12=sqrt((x(1)-x(2))**2+(y(1)-y(2))**2+(z(1)-z(2))**2) |
| 132 | 1 | pfleura2 | d13=sqrt((x(1)-x(3))**2+(y(1)-y(3))**2+(z(1)-z(3))**2) |
| 133 | 1 | pfleura2 | d32=sqrt((x(3)-x(2))**2+(y(3)-y(2))**2+(z(3)-z(2))**2) |
| 134 | 1 | pfleura2 | F1213=(d12<=d13) |
| 135 | 1 | pfleura2 | F1323=(d13<=d32) |
| 136 | 1 | pfleura2 | F1223=(d12<=d32) |
| 137 | 1 | pfleura2 | if (debug) THEN |
| 138 | 1 | pfleura2 | WRITE(*,*) "DEBUG Calc_Zmat 3 atoms" |
| 139 | 1 | pfleura2 | WRITE(*,*) "d12,d13,d32:",d12,d13,d32 |
| 140 | 1 | pfleura2 | WRITE(*,*) "F1213,F1323,F1223:",F1213,F1323,F1223 |
| 141 | 1 | pfleura2 | END IF |
| 142 | 1 | pfleura2 | if (F1213) THEN |
| 143 | 1 | pfleura2 | if (F1323) THEN |
| 144 | 1 | pfleura2 | ind_zmat(1,1)=3 |
| 145 | 1 | pfleura2 | ind_zmat(2,1)=1 |
| 146 | 1 | pfleura2 | ind_zmat(2,2)=3 |
| 147 | 1 | pfleura2 | ind_zmat(3,1)=2 |
| 148 | 1 | pfleura2 | ind_zmat(3,2)=1 |
| 149 | 1 | pfleura2 | ind_zmat(3,3)=3 |
| 150 | 1 | pfleura2 | ELSE |
| 151 | 1 | pfleura2 | ind_zmat(1,1)=1 |
| 152 | 1 | pfleura2 | ind_zmat(2,1)=2 |
| 153 | 1 | pfleura2 | ind_zmat(2,2)=1 |
| 154 | 1 | pfleura2 | ind_zmat(3,1)=3 |
| 155 | 1 | pfleura2 | ind_zmat(3,2)=2 |
| 156 | 1 | pfleura2 | ind_zmat(3,3)=1 |
| 157 | 1 | pfleura2 | END IF |
| 158 | 1 | pfleura2 | ELSE |
| 159 | 1 | pfleura2 | IF (F1223) THEN |
| 160 | 1 | pfleura2 | ind_zmat(1,1)=2 |
| 161 | 1 | pfleura2 | ind_zmat(2,1)=1 |
| 162 | 1 | pfleura2 | ind_zmat(2,2)=2 |
| 163 | 1 | pfleura2 | ind_zmat(3,1)=3 |
| 164 | 1 | pfleura2 | ind_zmat(3,2)=1 |
| 165 | 1 | pfleura2 | ind_zmat(3,3)=2 |
| 166 | 1 | pfleura2 | ELSE |
| 167 | 1 | pfleura2 | ind_zmat(1,1)=2 |
| 168 | 1 | pfleura2 | ind_zmat(2,1)=3 |
| 169 | 1 | pfleura2 | ind_zmat(2,2)=2 |
| 170 | 1 | pfleura2 | ind_zmat(3,1)=1 |
| 171 | 1 | pfleura2 | ind_zmat(3,2)=3 |
| 172 | 1 | pfleura2 | ind_zmat(3,3)=2 |
| 173 | 1 | pfleura2 | END IF |
| 174 | 1 | pfleura2 | END IF |
| 175 | 1 | pfleura2 | IF (debug) THEN |
| 176 | 1 | pfleura2 | DO i=1,na |
| 177 | 1 | pfleura2 | WRITE(*,*) (ind_zmat(i,j),j=1,5) |
| 178 | 1 | pfleura2 | END DO |
| 179 | 1 | pfleura2 | END IF |
| 180 | 1 | pfleura2 | |
| 181 | 1 | pfleura2 | ! We have ind_zmat, we fill val_zmat |
| 182 | 1 | pfleura2 | val_zmat(1,1)=0. |
| 183 | 1 | pfleura2 | val_zmat(1,2)=0. |
| 184 | 1 | pfleura2 | val_zmat(1,3)=0. |
| 185 | 1 | pfleura2 | n2=ind_zmat(2,1) |
| 186 | 1 | pfleura2 | n1=ind_zmat(2,2) |
| 187 | 1 | pfleura2 | d=sqrt((x(n1)-x(n2))**2+(y(n1)-y(n2))**2+ & |
| 188 | 1 | pfleura2 | (z(n1)-z(n2))**2) |
| 189 | 1 | pfleura2 | val_zmat(2,1)=d |
| 190 | 1 | pfleura2 | val_zmat(2,2)=0. |
| 191 | 1 | pfleura2 | val_zmat(2,3)=0. |
| 192 | 1 | pfleura2 | n1=ind_zmat(3,1) |
| 193 | 1 | pfleura2 | n2=ind_zmat(3,2) |
| 194 | 1 | pfleura2 | n3=ind_zmat(3,3) |
| 195 | 1 | pfleura2 | CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 196 | 1 | pfleura2 | if (debug) write(*,*) n1,n2,norm1 |
| 197 | 1 | pfleura2 | val_zmat(3,1)=norm1 |
| 198 | 1 | pfleura2 | |
| 199 | 1 | pfleura2 | CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 200 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 201 | 1 | pfleura2 | if (debug) write(*,*) n2,n3,norm2,val |
| 202 | 1 | pfleura2 | val_zmat(3,2)=val |
| 203 | 1 | pfleura2 | val_zmat(3,3)=0. |
| 204 | 1 | pfleura2 | |
| 205 | 1 | pfleura2 | RETURN |
| 206 | 1 | pfleura2 | END IF |
| 207 | 1 | pfleura2 | |
| 208 | 1 | pfleura2 | |
| 209 | 1 | pfleura2 | ! Premiere etape : calcul des connectivites |
| 210 | 1 | pfleura2 | DO I=1,na |
| 211 | 1 | pfleura2 | DejaFait(I)=.FALSE. |
| 212 | 1 | pfleura2 | Former3(I)=.False. |
| 213 | 1 | pfleura2 | Do J=0,NMaxL |
| 214 | 5 | pfleura2 | Liaisons(I,j)=0 |
| 215 | 5 | pfleura2 | LiaisonsBis(I,j)=0 |
| 216 | 1 | pfleura2 | END DO |
| 217 | 1 | pfleura2 | DO J=1,5 |
| 218 | 1 | pfleura2 | ind_zmat(I,J)=0 |
| 219 | 1 | pfleura2 | END DO |
| 220 | 1 | pfleura2 | END DO |
| 221 | 1 | pfleura2 | |
| 222 | 1 | pfleura2 | if (debug) WRITE(IOOUT,*) "Liaisons initialiazed" |
| 223 | 1 | pfleura2 | ! DO IL=1,na |
| 224 | 1 | pfleura2 | ! WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 225 | 1 | pfleura2 | ! WRITE(IOOUT,1003) Il,(LIAISONSBis(IL,JL),JL=0,NMaxL) |
| 226 | 1 | pfleura2 | ! END DO |
| 227 | 1 | pfleura2 | |
| 228 | 1 | pfleura2 | Call CalcCnct(na,atome,x,y,z,LIAISONS,r_cov,fact) |
| 229 | 1 | pfleura2 | |
| 230 | 1 | pfleura2 | if (debug) THEN |
| 231 | 1 | pfleura2 | WRITE(IOOUT,*) "Connections calculated" |
| 232 | 1 | pfleura2 | DO IL=1,na |
| 233 | 1 | pfleura2 | WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 234 | 1 | pfleura2 | END DO |
| 235 | 1 | pfleura2 | END IF |
| 236 | 1 | pfleura2 | |
| 237 | 1 | pfleura2 | |
| 238 | 1 | pfleura2 | ! on va maintenant trier ces connectivites en 2 : |
| 239 | 1 | pfleura2 | ! Lies_CF : vers l'exterieur de la molecule |
| 240 | 1 | pfleura2 | ! Lies_CP : vers l'interieur de la molecule |
| 241 | 1 | pfleura2 | ! Pour cela, on procede 'a l'envers' : on regarde les atomes |
| 242 | 1 | pfleura2 | ! auxquels sont lies les atomes attaches -> on remplit Lies_CF/P |
| 243 | 1 | pfleura2 | ! et on supprime ces atomes... |
| 244 | 1 | pfleura2 | |
| 245 | 1 | pfleura2 | ! v2.0 on copie Liaison dans LiaisonBis. On analyse LiaisonBis |
| 246 | 1 | pfleura2 | ! tout en modifiant Liaison. Cela evite de fausser l'analyse: un atome |
| 247 | 1 | pfleura2 | ! qui est lie initialement a 2 atomes (et qui n'est donc pas terminal) |
| 248 | 1 | pfleura2 | ! peut devenir terminal en milieu de traitement si on annule la liaison |
| 249 | 1 | pfleura2 | ! qui le liait a un atome terminal situ? avant lui... |
| 250 | 1 | pfleura2 | ! ex: H2O code dans l'ordre H,O,H. |
| 251 | 1 | pfleura2 | PasFini=.True. |
| 252 | 1 | pfleura2 | AtTerm=.True. |
| 253 | 1 | pfleura2 | DO WHILE (PasFini.AND.AtTerm) |
| 254 | 1 | pfleura2 | PasFini=.False. |
| 255 | 1 | pfleura2 | AtTerm=.False. |
| 256 | 1 | pfleura2 | DO I=1,na |
| 257 | 1 | pfleura2 | DO J=0,NMaxL |
| 258 | 1 | pfleura2 | LiaisonsBis(I,J)=Liaisons(I,J) |
| 259 | 1 | pfleura2 | END DO |
| 260 | 1 | pfleura2 | END DO |
| 261 | 1 | pfleura2 | ! DO IL=1,na |
| 262 | 1 | pfleura2 | ! WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 263 | 1 | pfleura2 | ! WRITE(IOOUT,1003) Il,(LIAISONSBis(IL,JL),JL=0,NMaxL) |
| 264 | 1 | pfleura2 | ! END DO |
| 265 | 1 | pfleura2 | ! WRITE(IOOUT,*) "==================================" |
| 266 | 1 | pfleura2 | |
| 267 | 1 | pfleura2 | |
| 268 | 1 | pfleura2 | DO I=1,na |
| 269 | 1 | pfleura2 | if ((LiaisonsBis(I,0).eq.1).AND.Liaisons(I,0).ne.0) THEN |
| 270 | 1 | pfleura2 | AtTerm=.True. |
| 271 | 1 | pfleura2 | ! On enleve cet atome |
| 272 | 1 | pfleura2 | Liaisons(I,0)=0 |
| 273 | 1 | pfleura2 | NbLies=Lies_CP(I,0)+1 |
| 274 | 1 | pfleura2 | Lies_CP(I,NbLies)=Liaisons(I,1) |
| 275 | 1 | pfleura2 | Lies_CP(I,0)=NbLies |
| 276 | 1 | pfleura2 | Liaisons(Liaisons(I,1),0)=Liaisons(Liaisons(I,1),0)-1 |
| 277 | 1 | pfleura2 | |
| 278 | 1 | pfleura2 | NbLies=Lies_CF(Liaisons(I,1),0)+1 |
| 279 | 1 | pfleura2 | Lies_CF(Liaisons(I,1),NbLies)=I |
| 280 | 1 | pfleura2 | Lies_CF(Liaisons(I,1),0)=NbLies |
| 281 | 1 | pfleura2 | |
| 282 | 1 | pfleura2 | Call Annul(Liaisons,Liaisons(I,1),I) |
| 283 | 1 | pfleura2 | |
| 284 | 1 | pfleura2 | END IF |
| 285 | 1 | pfleura2 | |
| 286 | 1 | pfleura2 | if (Liaisons(I,0).ge.1) THEN |
| 287 | 1 | pfleura2 | PasFini=.TRUE. |
| 288 | 1 | pfleura2 | END IF |
| 289 | 1 | pfleura2 | |
| 290 | 1 | pfleura2 | END DO |
| 291 | 1 | pfleura2 | if (debug) WRITE(*,*) 'PasFini, AtTerm',PasFini,AtTerm |
| 292 | 1 | pfleura2 | If (PasFini.AND.(.Not.AtTerm)) THEN |
| 293 | 1 | pfleura2 | ! Pas d'atomes terminaux lors de l'exploration precedente. |
| 294 | 1 | pfleura2 | ! On a soit une erreur, soit un cycle. Je ne sais pas encore gerer |
| 295 | 1 | pfleura2 | ! tous les cas : on affiche un warning |
| 296 | 1 | pfleura2 | WRITE(*,*) "Je ne trouve pas d'atomes terminaux" |
| 297 | 1 | pfleura2 | WRITE(*,*) "Possibilite de molecule cyclique" |
| 298 | 1 | pfleura2 | WRITE(*,*) "Cas en cours de traitement: verifier l'output" |
| 299 | 1 | pfleura2 | ! On va d'abord voir si on a des atomes li?s a plus de 2 centres. |
| 300 | 1 | pfleura2 | AtTerm=.TRUE. |
| 301 | 1 | pfleura2 | Bicycle=.False. |
| 302 | 1 | pfleura2 | ICycle=0 |
| 303 | 1 | pfleura2 | IMax=0 |
| 304 | 1 | pfleura2 | DO I=1,na |
| 305 | 1 | pfleura2 | if (Liaisons(I,0).gt.2) THEN |
| 306 | 1 | pfleura2 | ICycle=ICycle+1 |
| 307 | 1 | pfleura2 | BiCycle=.True. |
| 308 | 1 | pfleura2 | If (Liaisons(I,0).gt.IMax) Imax=Liaisons(I,0) |
| 309 | 1 | pfleura2 | Former3(I)=.True. |
| 310 | 1 | pfleura2 | END IF |
| 311 | 1 | pfleura2 | END DO |
| 312 | 1 | pfleura2 | IF (BiCycle) THEN |
| 313 | 1 | pfleura2 | ! On a des atomes lies a 3 ou plus d'atomes... |
| 314 | 1 | pfleura2 | ! donc soit des bicycles, soit plusieurs |
| 315 | 1 | pfleura2 | ! cycles attaches par un sommet... |
| 316 | 1 | pfleura2 | WRITE(*,*) "On dirait un bicyle... on essaie" |
| 317 | 1 | pfleura2 | WRITE(*,*) ICycle, "atomes lies a plus de 2 atomes" |
| 318 | 1 | pfleura2 | WRITe(*,*) "Nb Attaches max:",IMax |
| 319 | 1 | pfleura2 | ! Plusieurs cas possibles pour un bicycle: |
| 320 | 1 | pfleura2 | ! 1) 2 cycles relies par un sommet, ICycle=2, IMax=3 |
| 321 | 1 | pfleura2 | ! 2) 2 cycles relies par une arrete, ICycle=2, Imax=3 |
| 322 | 1 | pfleura2 | If (Imax.Eq.3) THEN |
| 323 | 1 | pfleura2 | ! on doit pouvoir traiter celui la... |
| 324 | 1 | pfleura2 | ! On classe les atomes li?s a trois atomes, par le nombre d'atomes |
| 325 | 1 | pfleura2 | ! lies a trois atomes |
| 326 | 1 | pfleura2 | ! auxquels ils sont li?s ... interessant pour les composes asterisques. |
| 327 | 1 | pfleura2 | I3=0 |
| 328 | 1 | pfleura2 | FLie3=.False. |
| 329 | 1 | pfleura2 | DO I=1,Na |
| 330 | 1 | pfleura2 | If (Liaisons(I,0).EQ.3) THEN |
| 331 | 1 | pfleura2 | I3=I3+1 |
| 332 | 1 | pfleura2 | K=0 |
| 333 | 1 | pfleura2 | DO J=1,Liaisons(I,0) |
| 334 | 1 | pfleura2 | If (Liaisons(Liaisons(I,J),0).Eq.3) THEN |
| 335 | 1 | pfleura2 | k=k+1 |
| 336 | 1 | pfleura2 | FLie3=.True. |
| 337 | 1 | pfleura2 | END IF |
| 338 | 1 | pfleura2 | END DO |
| 339 | 1 | pfleura2 | NbAt3(I3,2)=k |
| 340 | 1 | pfleura2 | NbAt3(I3,1)=I |
| 341 | 1 | pfleura2 | END IF |
| 342 | 1 | pfleura2 | END DO |
| 343 | 1 | pfleura2 | ! A-t-on deux atomes a 3 lies ensemble ? |
| 344 | 1 | pfleura2 | IF (FLie3) THEN |
| 345 | 1 | pfleura2 | ! on les classe pas nb at lies a 3 |
| 346 | 1 | pfleura2 | IAt3=0 |
| 347 | 1 | pfleura2 | Idx3=0 |
| 348 | 1 | pfleura2 | DO I=1,I3 |
| 349 | 1 | pfleura2 | IF (NbAt3(I,2).ge.Iat3) THEN |
| 350 | 1 | pfleura2 | IAt3=NbAt3(I,2) |
| 351 | 1 | pfleura2 | Idx3=NbAt3(I,1) |
| 352 | 1 | pfleura2 | END IF |
| 353 | 1 | pfleura2 | END DO |
| 354 | 1 | pfleura2 | ! On va enlever ces liaisons entre atomes a 3, en les mettant |
| 355 | 1 | pfleura2 | ! en CF de l'atome 'central' |
| 356 | 1 | pfleura2 | if (debug) WRITE(*,*) "Atome ",Idx3, & |
| 357 | 1 | pfleura2 | " retenu, li? a",IAt3," atomes 3" |
| 358 | 1 | pfleura2 | DO I=1,Liaisons(Idx3,0) |
| 359 | 1 | pfleura2 | I1=Liaisons(Idx3,I) |
| 360 | 1 | pfleura2 | If (Liaisons(I1,0).EQ.3) THEN |
| 361 | 1 | pfleura2 | if (debug) WRITE(*,*) "Traitement ",I1,Idx3 |
| 362 | 1 | pfleura2 | NbLies=Lies_CF(Idx3,0)+1 |
| 363 | 1 | pfleura2 | Lies_CF(Idx3,NbLies)=I1 |
| 364 | 1 | pfleura2 | Lies_CF(Idx3,0)=NbLies |
| 365 | 1 | pfleura2 | NbLies=Lies_CP(I1,0)+1 |
| 366 | 1 | pfleura2 | Lies_CP(I1,NbLies)=Idx3 |
| 367 | 1 | pfleura2 | Call Annul(Liaisons,I1,Idx3) |
| 368 | 1 | pfleura2 | Call Annul(Liaisons,Idx3,I1) |
| 369 | 1 | pfleura2 | Liaisons(Idx3,0)=Liaisons(Idx3,0)-1 |
| 370 | 1 | pfleura2 | Liaisons(I1,0)=Liaisons(I1,0)-1 |
| 371 | 1 | pfleura2 | END IF |
| 372 | 1 | pfleura2 | END DO |
| 373 | 1 | pfleura2 | ELSE |
| 374 | 1 | pfleura2 | WRITE(*,*) "Aucune liaisons entre deux atomes li?s" |
| 375 | 1 | pfleura2 | WRITE(*,*) "Pas encore trait?" |
| 376 | 1 | pfleura2 | STOP |
| 377 | 1 | pfleura2 | END IF !FLie3=T ? |
| 378 | 1 | pfleura2 | END IF !Imax=3 ? |
| 379 | 1 | pfleura2 | ELSE ! BiCyle ? |
| 380 | 1 | pfleura2 | ! Un seul cycle. Facile :-) |
| 381 | 1 | pfleura2 | WRITE(*,*) "Un cycle identifie..." |
| 382 | 1 | pfleura2 | NbCycle=NbCycle+1 |
| 383 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Considering cycle ',NbCycle |
| 384 | 1 | pfleura2 | If (NbCycle.ge.2) THEN |
| 385 | 1 | pfleura2 | ! si ce n'est pas le premier cycle que l'on met, on regarde si parmi les |
| 386 | 1 | pfleura2 | ! atomes du cycle, l'un d'eux etait avant attache a 3 atomes... |
| 387 | 1 | pfleura2 | I=1 |
| 388 | 1 | pfleura2 | DO WHILE (Liaisons(I,0).ne.2) |
| 389 | 1 | pfleura2 | I=I+1 |
| 390 | 1 | pfleura2 | END DO |
| 391 | 1 | pfleura2 | if (debug) WRITE(*,*) "I>2:",I,Former3(I) |
| 392 | 1 | pfleura2 | FTmp=Former3(I) |
| 393 | 1 | pfleura2 | I0=I |
| 394 | 1 | pfleura2 | IOld=I |
| 395 | 1 | pfleura2 | I1=I |
| 396 | 1 | pfleura2 | I=Liaisons(I,1) |
| 397 | 1 | pfleura2 | DO WHILE (.NOT.FTmp) |
| 398 | 1 | pfleura2 | I1=Liaisons(I,1) |
| 399 | 1 | pfleura2 | If (I1.Eq.IOld) I1=Liaisons(I,2) |
| 400 | 1 | pfleura2 | FTmp=Former3(I1) |
| 401 | 1 | pfleura2 | if (debug) WRITE(*,*) "I,I1,I0,IOld",I,I1,I0, & |
| 402 | 1 | pfleura2 | IOld,FTmp |
| 403 | 1 | pfleura2 | IF (I1.eq.I0) FTmp=.TRUE. |
| 404 | 1 | pfleura2 | if (debug) WRITE(*,*) "I,I1,I0,IOld",I,I1,I0, & |
| 405 | 1 | pfleura2 | IOld,FTmp |
| 406 | 1 | pfleura2 | IOld=I |
| 407 | 1 | pfleura2 | I=I1 |
| 408 | 1 | pfleura2 | END DO |
| 409 | 1 | pfleura2 | if (debug) WRITE(*,*) "I,I1,I0,IOld",I,I1,I0, & |
| 410 | 1 | pfleura2 | IOld,FTmp |
| 411 | 1 | pfleura2 | IF (Former3(I1)) THEN |
| 412 | 1 | pfleura2 | ! On a notre atome particulier ... cool :-) |
| 413 | 1 | pfleura2 | if (debug) WRITE(*,*) "Atome former3",I1 |
| 414 | 1 | pfleura2 | ITmp=I1 |
| 415 | 1 | pfleura2 | END IF |
| 416 | 1 | pfleura2 | END IF ! NbCycle >=2 |
| 417 | 1 | pfleura2 | IF (.NOT.Ftmp) THEN |
| 418 | 1 | pfleura2 | if (debug) WRITE(*,*) "Pas trouve de former3" |
| 419 | 1 | pfleura2 | ! on regarde si il y a un atome particulier.. ie un heteroatome ou autre. |
| 420 | 1 | pfleura2 | DO I=1,Max_Z |
| 421 | 1 | pfleura2 | AtTypCycl(I)=0 |
| 422 | 1 | pfleura2 | END DO |
| 423 | 1 | pfleura2 | DO I=1,na |
| 424 | 1 | pfleura2 | if (Liaisons(I,0).eq.2) & |
| 425 | 1 | pfleura2 | AtTypCycl(Atome(I))=AtTypCycl(Atome(I))+1 |
| 426 | 1 | pfleura2 | if (debug) WRITE(*,*) I,Atome(I), & |
| 427 | 1 | pfleura2 | AtTypCycl(Atome(I)), & |
| 428 | 1 | pfleura2 | Liaisons(I,0) |
| 429 | 1 | pfleura2 | END DO |
| 430 | 1 | pfleura2 | Itmp=NmaxL+1 |
| 431 | 1 | pfleura2 | IAtTmp=0 |
| 432 | 1 | pfleura2 | DO I=1,Max_Z |
| 433 | 1 | pfleura2 | If ((AtTypCycl(I).gt.0).and.(AtTypCycl(I).le.Itmp)) & |
| 434 | 1 | pfleura2 | THEN |
| 435 | 1 | pfleura2 | Itmp=AtTypCycl(I) |
| 436 | 1 | pfleura2 | IAtTmp=I |
| 437 | 1 | pfleura2 | END IF |
| 438 | 1 | pfleura2 | END DO |
| 439 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Itmp,IAtTmp:',Itmp,IAtTmp |
| 440 | 1 | pfleura2 | ! On a le type de l'atome particulier... on va prendre le premier venu |
| 441 | 1 | pfleura2 | DO I=na,1,-1 |
| 442 | 1 | pfleura2 | If ((Atome(I).eq.IAtTmp).AND.(Liaisons(I,0).Eq.2)) & |
| 443 | 1 | pfleura2 | Itmp=I |
| 444 | 1 | pfleura2 | END DO |
| 445 | 1 | pfleura2 | END IF |
| 446 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Atome ',Itmp,'(',IAtTmp,') retenu'
|
| 447 | 1 | pfleura2 | ! On va tricher en enlevant les liaisons de cet atome a la main... |
| 448 | 1 | pfleura2 | I0=Itmp |
| 449 | 1 | pfleura2 | I1=Liaisons(I0,1) |
| 450 | 1 | pfleura2 | DO WHILE (I1.Ne.ITmp) |
| 451 | 1 | pfleura2 | if (debug) WRITE(*,*) "Going from",I0,"to ",I1 |
| 452 | 1 | pfleura2 | ! On rajoute ces deux liaisons en CF de Itmp |
| 453 | 1 | pfleura2 | NbLies=Lies_CF(I0,0)+1 |
| 454 | 1 | pfleura2 | Lies_CF(I0,NbLies)=Liaisons(I0,1) |
| 455 | 1 | pfleura2 | Lies_CF(I0,0)=NbLies |
| 456 | 1 | pfleura2 | ! et les liaisons vers Itmp deviennent des CP pour les autres atomes |
| 457 | 1 | pfleura2 | NbLies=Lies_CP(I1,0)+1 |
| 458 | 1 | pfleura2 | Lies_CP(I1,NbLies)=I0 |
| 459 | 1 | pfleura2 | Lies_CP(I1,0)=NbLies |
| 460 | 1 | pfleura2 | |
| 461 | 1 | pfleura2 | Call Annul(Liaisons,I1,I0) |
| 462 | 1 | pfleura2 | Liaisons(I1,0)=Liaisons(I1,0)-1 |
| 463 | 1 | pfleura2 | Liaisons(I0,0)=Liaisons(I0,0)-1 |
| 464 | 1 | pfleura2 | |
| 465 | 1 | pfleura2 | DO IL=1,na |
| 466 | 1 | pfleura2 | WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 467 | 1 | pfleura2 | END DO |
| 468 | 1 | pfleura2 | I0=I1 |
| 469 | 1 | pfleura2 | I1=Liaisons(I0,1) |
| 470 | 1 | pfleura2 | |
| 471 | 1 | pfleura2 | end do |
| 472 | 1 | pfleura2 | Call Annul(Liaisons,I1,I0) |
| 473 | 1 | pfleura2 | Liaisons(I1,0)=Liaisons(I1,0)-1 |
| 474 | 1 | pfleura2 | Liaisons(I0,0)=Liaisons(I0,0)-1 |
| 475 | 1 | pfleura2 | END IF |
| 476 | 1 | pfleura2 | END IF |
| 477 | 1 | pfleura2 | DO IL=1,na |
| 478 | 1 | pfleura2 | WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 479 | 1 | pfleura2 | END DO |
| 480 | 1 | pfleura2 | ! WRITE(IOOUT,*) "==================================" |
| 481 | 1 | pfleura2 | ! WRITE(IOOUT,*) "==================================" |
| 482 | 1 | pfleura2 | END DO |
| 483 | 1 | pfleura2 | |
| 484 | 1 | pfleura2 | ! WRITE(IOOUT,*) "==================================" |
| 485 | 1 | pfleura2 | ! Il ne reste plus que des atomes lies a rien... |
| 486 | 1 | pfleura2 | ! ce sont les 'centres' de la molecule. On repart |
| 487 | 1 | pfleura2 | ! d'eux pour construire le reste de la molecule. |
| 488 | 1 | pfleura2 | |
| 489 | 1 | pfleura2 | 1003 FORMAT(1X,I4,' - ',15(I5)) |
| 490 | 1 | pfleura2 | ! Avant de partir, on va classer, pour chaque atome, les atomes CF par |
| 491 | 1 | pfleura2 | ! nombre de masse decroissant. |
| 492 | 1 | pfleura2 | DO I=1,na |
| 493 | 1 | pfleura2 | ! WRITE(*,*) I,Lies_CF(I,0),(Atome(Lies_CF(I,J)),j=1,Lies_CF(I,0)) |
| 494 | 1 | pfleura2 | DO J=1,Lies_CF(I,0)-1 |
| 495 | 1 | pfleura2 | DO K=J+1,Lies_CF(I,0) |
| 496 | 1 | pfleura2 | if (atome(Lies_CF(I,K))>atome(Lies_CF(I,J))) THEN |
| 497 | 1 | pfleura2 | Itmp=Lies_CF(I,K) |
| 498 | 1 | pfleura2 | Lies_CF(I,K)=Lies_CF(I,J) |
| 499 | 1 | pfleura2 | Lies_CF(I,J)=Itmp |
| 500 | 1 | pfleura2 | END IF |
| 501 | 1 | pfleura2 | END DO |
| 502 | 1 | pfleura2 | END DO |
| 503 | 1 | pfleura2 | ! WRITE(*,*) I,Lies_CF(I,0),(Atome(Lies_CF(I,J)),j=1,Lies_CF(I,0)) |
| 504 | 1 | pfleura2 | END DO |
| 505 | 1 | pfleura2 | |
| 506 | 1 | pfleura2 | IF (Debug) THEN |
| 507 | 1 | pfleura2 | WRITE(IOOUT,*) 'LIAISONS' |
| 508 | 1 | pfleura2 | DO I=1,na |
| 509 | 1 | pfleura2 | WRITE(IOOUT,1003) i,(LIAISONS(I,J),J=0,NMaxL) |
| 510 | 1 | pfleura2 | END DO |
| 511 | 1 | pfleura2 | |
| 512 | 1 | pfleura2 | WRITE(IOOUT,*) 'LIes_CF' |
| 513 | 1 | pfleura2 | DO I=1,na |
| 514 | 1 | pfleura2 | WRITE(IOOUT,1003) i,(LIeS_CF(I,J),J=0,NMaxL) |
| 515 | 1 | pfleura2 | END DO |
| 516 | 1 | pfleura2 | |
| 517 | 1 | pfleura2 | WRITE(IOOUT,*) 'LIes_CP' |
| 518 | 1 | pfleura2 | DO I=1,na |
| 519 | 1 | pfleura2 | WRITE(IOOUT,1003) i,(LIeS_CP(I,J),J=0,NMaxL) |
| 520 | 1 | pfleura2 | END DO |
| 521 | 1 | pfleura2 | END IF |
| 522 | 1 | pfleura2 | |
| 523 | 1 | pfleura2 | |
| 524 | 1 | pfleura2 | ! On compte le nb d'atomes sans atomes CP (centripetes) |
| 525 | 1 | pfleura2 | NbAt0=0 |
| 526 | 1 | pfleura2 | DO I=1,na |
| 527 | 1 | pfleura2 | IF (Lies_CP(I,0).eq.0) THEN |
| 528 | 1 | pfleura2 | NbAt0=NbAt0+1 |
| 529 | 1 | pfleura2 | IF (DEBUG) WRITE(*,*) "Center atom",NbAt0,I,Atome(I) |
| 530 | 1 | pfleura2 | END IF |
| 531 | 1 | pfleura2 | END DO |
| 532 | 1 | pfleura2 | |
| 533 | 1 | pfleura2 | ! On va les traiter tous en construisant les molecules en partant d'eux |
| 534 | 1 | pfleura2 | ! Le premier atome sans CP est different des autres car il fixe |
| 535 | 1 | pfleura2 | ! l'origine |
| 536 | 1 | pfleura2 | |
| 537 | 1 | pfleura2 | IZm=1 |
| 538 | 1 | pfleura2 | ! Boucle pour trouver celui qui a le plus d'atomes CF |
| 539 | 1 | pfleura2 | IdAt0=0 |
| 540 | 1 | pfleura2 | VCF=0 |
| 541 | 1 | pfleura2 | DO ICAt=1,na |
| 542 | 1 | pfleura2 | if ((Lies_CP(ICaT,0).eq.0).AND.(Lies_CF(ICAt,0).gt.VCF)) THEN |
| 543 | 1 | pfleura2 | IdAt0=ICat |
| 544 | 1 | pfleura2 | VCF=Lies_CF(ICAt,0) |
| 545 | 1 | pfleura2 | END IF |
| 546 | 1 | pfleura2 | END DO |
| 547 | 1 | pfleura2 | Lies_CP(IdAt0,0)=-1 |
| 548 | 1 | pfleura2 | |
| 549 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'Atome 1', IdAt0, Nom(Atome(IdAt0)) |
| 550 | 1 | pfleura2 | Izm1=IdAt0 |
| 551 | 1 | pfleura2 | ind_zmat(izm,1)=Izm1 |
| 552 | 1 | pfleura2 | ind_zmat(izm,2)=0 |
| 553 | 1 | pfleura2 | ind_zmat(izm,3)=0 |
| 554 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 555 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 556 | 1 | pfleura2 | val_zmat(izm,1)=0.0 |
| 557 | 1 | pfleura2 | val_zmat(izm,2)=0.0 |
| 558 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 559 | 1 | pfleura2 | DejaFait(Izm1)=.True. |
| 560 | 1 | pfleura2 | |
| 561 | 1 | pfleura2 | ! Les atomes CF lies a IdAt0 sont mis en attente pour |
| 562 | 1 | pfleura2 | ! etre traites |
| 563 | 1 | pfleura2 | |
| 564 | 1 | pfleura2 | IndFin=1 |
| 565 | 1 | pfleura2 | Do iaf=1,Lies_CF(IdAt0,0) |
| 566 | 1 | pfleura2 | CAfaire(IndFin)=Lies_CF(IdAt0,Iaf) |
| 567 | 1 | pfleura2 | IndFin=IndFin+1 |
| 568 | 1 | pfleura2 | END DO |
| 569 | 1 | pfleura2 | CAfaire(IndFin)=0 |
| 570 | 1 | pfleura2 | |
| 571 | 1 | pfleura2 | ! On construit la premiere couche qui est speciale car elle fixe les |
| 572 | 1 | pfleura2 | ! axes. |
| 573 | 1 | pfleura2 | ! Plusieurs cas sont possibles suivant le nb d'atomes CF |
| 574 | 1 | pfleura2 | |
| 575 | 1 | pfleura2 | IF (Lies_CF(IdAt0,0).ge.3) THEN |
| 576 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Cas tres simple,',IdAt0, & |
| 577 | 1 | pfleura2 | ' li? a plus de 3 atomes' |
| 578 | 1 | pfleura2 | IZm2=Lies_CF(IdAt0,1) |
| 579 | 1 | pfleura2 | IZm3=Lies_CF(IdAt0,2) |
| 580 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'Atome 2' , Izm2, Nom(Atome(Izm2)) |
| 581 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'Atome 3' ,Izm3, Nom(Atome(izm3)) |
| 582 | 1 | pfleura2 | |
| 583 | 1 | pfleura2 | Izm=2 |
| 584 | 1 | pfleura2 | CALL vecteur(IZm1,IZm2,x,y,z,vx1,vy1,vz1,norm1) |
| 585 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1 |
| 586 | 1 | pfleura2 | |
| 587 | 1 | pfleura2 | ind_zmat(izm,1)=izm2 |
| 588 | 1 | pfleura2 | ind_zmat(izm,2)=izm1 |
| 589 | 1 | pfleura2 | ind_zmat(izm,3)=0 |
| 590 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 591 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 592 | 1 | pfleura2 | val_zmat(izm,1)=norm1 |
| 593 | 1 | pfleura2 | val_zmat(izm,2)=0.0 |
| 594 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 595 | 1 | pfleura2 | DejaFait(Izm2)=.TRUE. |
| 596 | 1 | pfleura2 | |
| 597 | 1 | pfleura2 | Izm=3 |
| 598 | 1 | pfleura2 | CALL vecteur(izm1,izm3,x,y,z,vx2,vy2,vz2,norm2) |
| 599 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 600 | 1 | pfleura2 | |
| 601 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1,n3,val |
| 602 | 1 | pfleura2 | |
| 603 | 1 | pfleura2 | ind_zmat(izm,1)=izm3 |
| 604 | 1 | pfleura2 | ind_zmat(izm,2)=izm1 |
| 605 | 1 | pfleura2 | ind_zmat(izm,3)=izm2 |
| 606 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 607 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 608 | 1 | pfleura2 | val_zmat(izm,1)=norm2 |
| 609 | 1 | pfleura2 | val_zmat(izm,2)=val |
| 610 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 611 | 1 | pfleura2 | DejaFait(Izm3)=.TRUE. |
| 612 | 1 | pfleura2 | |
| 613 | 1 | pfleura2 | DO IdAtl=3,Lies_CF(IdAt0,0) |
| 614 | 1 | pfleura2 | Izm4= Lies_CF(IdAt0,IdAtl) |
| 615 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'Atome ',Izm+1,Izm4,Nom(Atome(Izm4)),Izm1, |
| 616 | 1 | pfleura2 | ! $Izm2,Izm3 |
| 617 | 1 | pfleura2 | Izm=Izm+1 |
| 618 | 1 | pfleura2 | Call AddLigne(Izm,Izm4,Izm1,Izm2,Izm3,ind_zmat,val_zmat, & |
| 619 | 1 | pfleura2 | x,y,z) |
| 620 | 1 | pfleura2 | DejaFait(Izm4)=.TRUE. |
| 621 | 1 | pfleura2 | END DO |
| 622 | 1 | pfleura2 | END IF |
| 623 | 1 | pfleura2 | |
| 624 | 1 | pfleura2 | IF (Lies_CF(Izm1,0).eq.2) THEN |
| 625 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Cas simple,',IdAt0, & |
| 626 | 1 | pfleura2 | ' li? a 2 atomes' |
| 627 | 1 | pfleura2 | |
| 628 | 1 | pfleura2 | IZm2=Lies_CF(IdAt0,1) |
| 629 | 1 | pfleura2 | IZm3=Lies_CF(IdAt0,2) |
| 630 | 1 | pfleura2 | Izm=2 |
| 631 | 1 | pfleura2 | CALL vecteur(IZm1,IZm2,x,y,z,vx1,vy1,vz1,norm1) |
| 632 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1 |
| 633 | 1 | pfleura2 | |
| 634 | 1 | pfleura2 | ind_zmat(izm,1)=izm2 |
| 635 | 1 | pfleura2 | ind_zmat(izm,2)=izm1 |
| 636 | 1 | pfleura2 | ind_zmat(izm,3)=0 |
| 637 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 638 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 639 | 1 | pfleura2 | val_zmat(izm,1)=norm1 |
| 640 | 1 | pfleura2 | val_zmat(izm,2)=0.0 |
| 641 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 642 | 1 | pfleura2 | DejaFait(Izm2)=.TRUE. |
| 643 | 1 | pfleura2 | |
| 644 | 1 | pfleura2 | Izm=3 |
| 645 | 1 | pfleura2 | |
| 646 | 1 | pfleura2 | CALL vecteur(izm1,izm3,x,y,z,vx2,vy2,vz2,norm2) |
| 647 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1, & |
| 648 | 1 | pfleura2 | vx2,vy2,vz2,norm2) |
| 649 | 1 | pfleura2 | |
| 650 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1,n3,val |
| 651 | 1 | pfleura2 | |
| 652 | 1 | pfleura2 | ind_zmat(izm,1)=izm3 |
| 653 | 1 | pfleura2 | ind_zmat(izm,2)=izm1 |
| 654 | 1 | pfleura2 | ind_zmat(izm,3)=izm2 |
| 655 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 656 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 657 | 1 | pfleura2 | val_zmat(izm,1)=norm2 |
| 658 | 1 | pfleura2 | val_zmat(izm,2)=val |
| 659 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 660 | 1 | pfleura2 | DejaFait(Izm3)=.TRUE. |
| 661 | 1 | pfleura2 | |
| 662 | 1 | pfleura2 | END IF |
| 663 | 1 | pfleura2 | |
| 664 | 1 | pfleura2 | IF (Lies_CF(Izm1,0).eq.1) THEN |
| 665 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Cas merdouille,',IdAt0, & |
| 666 | 1 | pfleura2 | ' li? a 1 atome' |
| 667 | 1 | pfleura2 | |
| 668 | 1 | pfleura2 | IZm2=Lies_CF(IdAt0,1) |
| 669 | 1 | pfleura2 | Izm=2 |
| 670 | 1 | pfleura2 | CALL vecteur(IZm1,IZm2,x,y,z,vx1,vy1,vz1,norm1) |
| 671 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1 |
| 672 | 1 | pfleura2 | |
| 673 | 1 | pfleura2 | ind_zmat(izm,1)=izm2 |
| 674 | 1 | pfleura2 | ind_zmat(izm,2)=izm1 |
| 675 | 1 | pfleura2 | ind_zmat(izm,3)=0 |
| 676 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 677 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 678 | 1 | pfleura2 | val_zmat(izm,1)=norm1 |
| 679 | 1 | pfleura2 | val_zmat(izm,2)=0.0 |
| 680 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 681 | 1 | pfleura2 | DejaFait(Izm2)=.TRUE. |
| 682 | 1 | pfleura2 | |
| 683 | 1 | pfleura2 | ! Pour les autres atomes, on prend les atomes |
| 684 | 1 | pfleura2 | ! CF lie a l'tome CF lie a At0... en esperant |
| 685 | 1 | pfleura2 | ! qu'il en a !!! |
| 686 | 1 | pfleura2 | ! => il faudra voir le cas ou il n'en a pas !!! |
| 687 | 1 | pfleura2 | ! en attendant on rajoute le test... |
| 688 | 1 | pfleura2 | IF (Lies_CF(Izm2,0).Eq.0) THEN |
| 689 | 1 | pfleura2 | WRITE(*,*) "Je n'arrive pas a trouver les premiers" |
| 690 | 1 | pfleura2 | WRITE(*,*) "atomes pour construire la molecule" |
| 691 | 1 | pfleura2 | WRITE(*,*) "Atome central li? au plus a 1 atome",Izm1,izm2 |
| 692 | 1 | pfleura2 | WRITE(*,*) "Et atome 2 li? a rien... moi perdu" |
| 693 | 1 | pfleura2 | STOP |
| 694 | 1 | pfleura2 | END IF |
| 695 | 1 | pfleura2 | |
| 696 | 1 | pfleura2 | ! On ajoute les atomes lies a cet atome dans la liste a faire |
| 697 | 1 | pfleura2 | Do iaf=1,Lies_CF(Izm2,0) |
| 698 | 1 | pfleura2 | CAfaire(IndFin)=Lies_CF(Izm2,Iaf) |
| 699 | 1 | pfleura2 | IndFin=IndFin+1 |
| 700 | 1 | pfleura2 | END DO |
| 701 | 1 | pfleura2 | CAfaire(IndFin)=0 |
| 702 | 1 | pfleura2 | Izm3= Lies_CF(Izm2,1) |
| 703 | 1 | pfleura2 | Izm=3 |
| 704 | 1 | pfleura2 | CALL vecteur(izm2,izm1,x,y,z,vx1,vy1,vz1,norm1) |
| 705 | 1 | pfleura2 | |
| 706 | 1 | pfleura2 | CALL vecteur(izm2,izm3,x,y,z,vx2,vy2,vz2,norm2) |
| 707 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1, & |
| 708 | 1 | pfleura2 | vx2,vy2,vz2,norm2) |
| 709 | 1 | pfleura2 | |
| 710 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1,n3,val |
| 711 | 1 | pfleura2 | |
| 712 | 1 | pfleura2 | ind_zmat(izm,1)=izm3 |
| 713 | 1 | pfleura2 | ind_zmat(izm,2)=izm2 |
| 714 | 1 | pfleura2 | ind_zmat(izm,3)=izm1 |
| 715 | 1 | pfleura2 | ind_zmat(izm,4)=0 |
| 716 | 1 | pfleura2 | ind_zmat(izm,5)=0 |
| 717 | 1 | pfleura2 | val_zmat(izm,1)=norm1 |
| 718 | 1 | pfleura2 | val_zmat(izm,2)=val |
| 719 | 1 | pfleura2 | val_zmat(izm,3)=0.0 |
| 720 | 1 | pfleura2 | DejaFait(Izm3)=.TRUE. |
| 721 | 1 | pfleura2 | |
| 722 | 1 | pfleura2 | ! je pense que ce qui suit est totalement inutile |
| 723 | 1 | pfleura2 | ! C DO IdAtl=3,Lies_CF(IdAt0,0) |
| 724 | 1 | pfleura2 | ! C Izm4= Lies_CF(IdAt0,IdAtl) |
| 725 | 1 | pfleura2 | ! C Izm=Izm+1 |
| 726 | 1 | pfleura2 | ! C Call AddLigne(Izm,Izm4,Izm1,Izm2,Izm3,ind_zmat,val_zmat |
| 727 | 1 | pfleura2 | ! C $,x,y,z) |
| 728 | 1 | pfleura2 | ! C DejaFait(Izm4)=.TRUE. |
| 729 | 1 | pfleura2 | ! C END DO |
| 730 | 1 | pfleura2 | END IF |
| 731 | 1 | pfleura2 | |
| 732 | 1 | pfleura2 | ! on a cree la premiere couche autour du premier centre |
| 733 | 1 | pfleura2 | ! reste a finir les autres couches |
| 734 | 1 | pfleura2 | IndAFaire=1 |
| 735 | 1 | pfleura2 | if (debug) WRITE(IOOUT,*) "CaFaire:",CaFaire |
| 736 | 1 | pfleura2 | Do WHILE (Cafaire(IndAFaire).ne.0) |
| 737 | 1 | pfleura2 | IAt0=Cafaire(IndAfaire) |
| 738 | 1 | pfleura2 | if (debug) WRITE(*,*) "IndAFaire,IAt0,Lies_CF(IAt0,0)", & |
| 739 | 1 | pfleura2 | IndAFaire,IAt0,Lies_CF(IAt0,0) |
| 740 | 1 | pfleura2 | if (Lies_CF(IAt0,0).ge.1) THEN |
| 741 | 1 | pfleura2 | ! IAt0 est l'atome pour lequel on construit la couche suivante |
| 742 | 1 | pfleura2 | ! le premier atome lie est particulier car il definit l'orientation |
| 743 | 1 | pfleura2 | ! de ce fragment |
| 744 | 1 | pfleura2 | IAti=Lies_CF(IAt0,1) |
| 745 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'IAti:',IAti |
| 746 | 1 | pfleura2 | IAtd=IAt0 |
| 747 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'IAtd:',IAtd |
| 748 | 1 | pfleura2 | IAtv=Lies_CP(IAt0,1) |
| 749 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'IAtv:',IAtv |
| 750 | 1 | pfleura2 | IIAtdh=1 |
| 751 | 1 | pfleura2 | IAtdh=Lies_CF(IAtv,IIatdh) |
| 752 | 1 | pfleura2 | DO WHILE (Iatdh.eq.IAt0) |
| 753 | 1 | pfleura2 | IIatdh=IIatdh+1 |
| 754 | 1 | pfleura2 | IAtdh=Lies_CF(IAtv,IIatdh) |
| 755 | 1 | pfleura2 | END DO |
| 756 | 1 | pfleura2 | IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 757 | 1 | pfleura2 | ! WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 758 | 1 | pfleura2 | IF (.NOT.DejaFait(IAti)) THEN |
| 759 | 1 | pfleura2 | Izm=Izm+1 |
| 760 | 1 | pfleura2 | if (debug) WRITE(*,*) 'izm,IAti,IAtd,IAtv,IAtdh', & |
| 761 | 1 | pfleura2 | izm,IAti,IAtd,IAtv,IAtdh |
| 762 | 1 | pfleura2 | Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh,ind_zmat,val_zmat & |
| 763 | 1 | pfleura2 | ,x,y,z) |
| 764 | 1 | pfleura2 | DejaFait(IAti)=.TRUE. |
| 765 | 1 | pfleura2 | END IF |
| 766 | 1 | pfleura2 | |
| 767 | 1 | pfleura2 | CAfaire(IndFin)=Lies_CF(IAt0,1) |
| 768 | 1 | pfleura2 | IndFin=IndFin+1 |
| 769 | 1 | pfleura2 | ! Le traitement des autres est plus facile |
| 770 | 1 | pfleura2 | IAtdh=Lies_CF(IAt0,1) |
| 771 | 1 | pfleura2 | DO IAta=2,Lies_CF(IAt0,0) |
| 772 | 1 | pfleura2 | IAtI=Lies_CF(IAt0,IAta) |
| 773 | 1 | pfleura2 | if (debug) WRITE(*,*) " Problem is here; IndFin:",I |
| 774 | 1 | pfleura2 | CAfaire(IndFin)=IAtI |
| 775 | 1 | pfleura2 | IndFin=IndFin+1 |
| 776 | 1 | pfleura2 | |
| 777 | 1 | pfleura2 | IF (.NOT.DejaFait(IAti)) THEN |
| 778 | 1 | pfleura2 | Izm=Izm+1 |
| 779 | 1 | pfleura2 | Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh,ind_zmat & |
| 780 | 1 | pfleura2 | ,val_zmat,x,y,z) |
| 781 | 1 | pfleura2 | DejaFait(IAti)=.TRUE. |
| 782 | 1 | pfleura2 | END IF |
| 783 | 1 | pfleura2 | END DO |
| 784 | 1 | pfleura2 | |
| 785 | 1 | pfleura2 | CAfaire(IndFin)=0 |
| 786 | 1 | pfleura2 | END IF |
| 787 | 1 | pfleura2 | IndAFaire=IndAFaire+1 |
| 788 | 1 | pfleura2 | END DO |
| 789 | 1 | pfleura2 | |
| 790 | 1 | pfleura2 | |
| 791 | 1 | pfleura2 | ! On a fini de creer la molecule autour du premier atome 'centre' |
| 792 | 1 | pfleura2 | ! Pour les autres c'est presque id... sauf que les axes sont deja fixes |
| 793 | 1 | pfleura2 | ! On pourrait imaginer de mettre des atomes fictifs pour redefinir des axes |
| 794 | 1 | pfleura2 | ! locaux... dans une autre version |
| 795 | 1 | pfleura2 | ! V2.0 |
| 796 | 1 | pfleura2 | NbAt0=NbAt0-1 |
| 797 | 1 | pfleura2 | DO I=1,NbAt0 |
| 798 | 1 | pfleura2 | ! Boucle pour trouver celui qui a le plus d'atomes CF |
| 799 | 1 | pfleura2 | |
| 800 | 1 | pfleura2 | IdAt0=0 |
| 801 | 1 | pfleura2 | VCF=0 |
| 802 | 1 | pfleura2 | |
| 803 | 1 | pfleura2 | DO ICAt=1,na |
| 804 | 1 | pfleura2 | if ((Lies_CP(ICaT,0).eq.0).AND.(Lies_CF(ICAt,0).gt.VCF)) & |
| 805 | 1 | pfleura2 | THEN |
| 806 | 1 | pfleura2 | IdAt0=ICat |
| 807 | 1 | pfleura2 | VCF=Lies_CF(ICAt,0) |
| 808 | 1 | pfleura2 | END IF |
| 809 | 1 | pfleura2 | END DO |
| 810 | 1 | pfleura2 | Lies_CP(IdAt0,0)=-1 |
| 811 | 1 | pfleura2 | |
| 812 | 1 | pfleura2 | IF (debug) WRITE(*,*) 'Adding fragment centered on ',IdAt0, & |
| 813 | 1 | pfleura2 | LIAISONS(IdAt0,0) |
| 814 | 1 | pfleura2 | IF (debug) WRITE(*,*) 'Center linked to ',Lies_CF(IdAt0,0), & |
| 815 | 1 | pfleura2 | ' atoms' |
| 816 | 1 | pfleura2 | ! if (LIAISONS(IdAt0,0).EQ.0) goto 12345 |
| 817 | 1 | pfleura2 | |
| 818 | 1 | pfleura2 | if (debug) THEN |
| 819 | 1 | pfleura2 | WRITE(IOOUT,*) 'LIAISONS tralala',nbcycle |
| 820 | 1 | pfleura2 | DO IAt=1,na |
| 821 | 1 | pfleura2 | WRITE(IOOUT,1003) iat,(LIAISONS(Iat,Jat),Jat=0,NMaxL) |
| 822 | 1 | pfleura2 | END DO |
| 823 | 1 | pfleura2 | END IF |
| 824 | 1 | pfleura2 | |
| 825 | 1 | pfleura2 | ! Boucle pour voir quel est l'atome du fragment precedent qui est le plus |
| 826 | 1 | pfleura2 | ! proche de celui ci |
| 827 | 1 | pfleura2 | ! Rq: si ce sont des cycles lies, il pourrait etre malin de rechercher |
| 828 | 1 | pfleura2 | ! a quoi il etait lie. |
| 829 | 1 | pfleura2 | norm2=1.e6 |
| 830 | 1 | pfleura2 | Idx=0 |
| 831 | 1 | pfleura2 | DO ICAt=1,Izm |
| 832 | 1 | pfleura2 | CALL vecteur(Idat0,ind_zmat(icat,1),x,y,z,vx1,vy1,vz1,norm1) |
| 833 | 1 | pfleura2 | if (norm2.ge.norm1) THEN |
| 834 | 1 | pfleura2 | norm2=norm1 |
| 835 | 1 | pfleura2 | Idx=Icat |
| 836 | 1 | pfleura2 | END IF |
| 837 | 1 | pfleura2 | END DO |
| 838 | 1 | pfleura2 | IF (debug) WRITE(*,*) 'Link between fragments ',IdAt0, & |
| 839 | 1 | pfleura2 | ind_zmat(Idx,1), ' -- Idx=',Idx |
| 840 | 1 | pfleura2 | |
| 841 | 1 | pfleura2 | ! on a l'indice... on va rajouter cet atome a la liste ! |
| 842 | 1 | pfleura2 | izm=izm+1 |
| 843 | 1 | pfleura2 | n1=ind_zmat(Idx,1) |
| 844 | 1 | pfleura2 | ! Petit probleme si Idx<=2 |
| 845 | 1 | pfleura2 | IF (Idx.EQ.1) THEN |
| 846 | 1 | pfleura2 | ! Pb non negligeable ... |
| 847 | 1 | pfleura2 | IF (izm.ge.2) THEN |
| 848 | 1 | pfleura2 | IAtv=ind_zmat(2,1) |
| 849 | 1 | pfleura2 | IAtdh=ind_zmat(3,1) |
| 850 | 1 | pfleura2 | ELSE |
| 851 | 1 | pfleura2 | WRITE(*,*) '2 fragments, le 1er a moins de 2 atomes...' |
| 852 | 1 | pfleura2 | WRITE(*,*) "J'ai merde... " |
| 853 | 1 | pfleura2 | STOP |
| 854 | 1 | pfleura2 | END IF |
| 855 | 1 | pfleura2 | ELSEIF (Idx.EQ.2) THEN |
| 856 | 1 | pfleura2 | IAtv=1 |
| 857 | 1 | pfleura2 | IF (izm.ge.2) THEN |
| 858 | 1 | pfleura2 | IAtdh=ind_zmat(3,1) |
| 859 | 1 | pfleura2 | ELSE |
| 860 | 1 | pfleura2 | WRITE(*,*) '2 fragments, le 1er a moins de 2 atomes...' |
| 861 | 1 | pfleura2 | WRITE(*,*) "J'ai merde... " |
| 862 | 1 | pfleura2 | STOP |
| 863 | 1 | pfleura2 | END IF |
| 864 | 1 | pfleura2 | ELSE |
| 865 | 1 | pfleura2 | IAtv=ind_zmat(Idx,2) |
| 866 | 1 | pfleura2 | IAtdh=ind_zmat(Idx,3) |
| 867 | 1 | pfleura2 | END IF |
| 868 | 1 | pfleura2 | |
| 869 | 1 | pfleura2 | ! WRITE(*,*) "Outchilou IAtv, IAtdh", IAtv, IAtdh,n1 |
| 870 | 1 | pfleura2 | CALL vecteur(n1,IdAt0,x,y,z,vx1,vy1,vz1,norm1) |
| 871 | 1 | pfleura2 | CALL vecteur(n1,IAtv,x,y,z,vx2,vy2,vz2,norm2) |
| 872 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1, & |
| 873 | 1 | pfleura2 | vx2,vy2,vz2,norm2) |
| 874 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Angle val:1',IdAt0,n1,IAtv,val |
| 875 | 1 | pfleura2 | if ((abs(val).LE.10.).OR.(abs(pi-val).le.10.)) THEN |
| 876 | 1 | pfleura2 | IAtv=IAtdh |
| 877 | 1 | pfleura2 | ! Ceci pose pb si Idx<=3... a traiter plus tard |
| 878 | 1 | pfleura2 | IF (Idx.ge.3) THEN |
| 879 | 1 | pfleura2 | IAtdh=ind_zmat(Idx,4) |
| 880 | 1 | pfleura2 | ELSE |
| 881 | 1 | pfleura2 | if (izm.ge.4) THEN |
| 882 | 1 | pfleura2 | IAtdh=4 |
| 883 | 1 | pfleura2 | ELSE |
| 884 | 1 | pfleura2 | WRITE(*,*) 'Pb Angle Val+idx=3+izm<=4' |
| 885 | 1 | pfleura2 | STOP |
| 886 | 1 | pfleura2 | END IF |
| 887 | 1 | pfleura2 | END IF |
| 888 | 1 | pfleura2 | END IF |
| 889 | 1 | pfleura2 | Call AddLigne(Izm,IdAt0,ind_zmat(Idx,1),IAtv,IAtdh, & |
| 890 | 1 | pfleura2 | ind_zmat,val_zmat,x,y,z) |
| 891 | 1 | pfleura2 | |
| 892 | 1 | pfleura2 | |
| 893 | 1 | pfleura2 | IndFin=1 |
| 894 | 1 | pfleura2 | IAtd=IdAt0 |
| 895 | 1 | pfleura2 | n1=IAtdh |
| 896 | 1 | pfleura2 | IAtdh=IAtv |
| 897 | 1 | pfleura2 | IAtv=ind_zmat(Idx,1) |
| 898 | 1 | pfleura2 | ! On ajoute les atomes lies a cet atome dans la liste a faire |
| 899 | 1 | pfleura2 | Do iaf=1,Lies_CF(IdAt0,0) |
| 900 | 1 | pfleura2 | IatI=Lies_CF(IdAt0,Iaf) |
| 901 | 1 | pfleura2 | ! We check that this atom is not the one that is the closest to |
| 902 | 1 | pfleura2 | ! the center atom |
| 903 | 1 | pfleura2 | if (IAtv.Ne.IAtI) THEN |
| 904 | 1 | pfleura2 | IF (debug) WRITE(*,*) 'Adding atom',IAtI, & |
| 905 | 1 | pfleura2 | 'to CAFaire in pos',iaf |
| 906 | 1 | pfleura2 | CAfaire(IndFin)=IAtI |
| 907 | 1 | pfleura2 | IndFin=IndFin+1 |
| 908 | 1 | pfleura2 | ! On les ajoute aussi dans la zmat |
| 909 | 1 | pfleura2 | If (.NOT.DejaFait(IatI)) THEN |
| 910 | 1 | pfleura2 | izm=izm+1 |
| 911 | 1 | pfleura2 | ! WRITE(*,*) "Outchili IAtv, IAtdh,IAtI", IAtv, IAtdh,IAtI |
| 912 | 1 | pfleura2 | CALL vecteur(IAtI,IAtD,x,y,z,vx1,vy1,vz1,norm1) |
| 913 | 1 | pfleura2 | CALL vecteur(IAtI,IAtv,x,y,z,vx2,vy2,vz2,norm2) |
| 914 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1, vx2,vy2,vz2,norm2) |
| 915 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Angle val:2',IAtI,IAtD,IAtv,val |
| 916 | 1 | pfleura2 | if ((abs(val).LE.10.).OR.(abs(180.-abs(val)).le.10.)) & |
| 917 | 1 | pfleura2 | THEN |
| 918 | 1 | pfleura2 | Call AddLigne(Izm,IAtI,IAtv,IAtdh,n1, & |
| 919 | 1 | pfleura2 | ind_zmat,val_zmat,x,y,z) |
| 920 | 1 | pfleura2 | ELSE |
| 921 | 1 | pfleura2 | |
| 922 | 1 | pfleura2 | Call AddLigne(Izm,IAtI,IAtD,IAtv,IAtdh, & |
| 923 | 1 | pfleura2 | ind_zmat,val_zmat,x,y,z) |
| 924 | 1 | pfleura2 | END IF |
| 925 | 1 | pfleura2 | END IF |
| 926 | 1 | pfleura2 | END IF |
| 927 | 1 | pfleura2 | END DO |
| 928 | 1 | pfleura2 | CAfaire(IndFin)=0 |
| 929 | 1 | pfleura2 | |
| 930 | 1 | pfleura2 | ! On traite le reste de ce fragment !! |
| 931 | 1 | pfleura2 | IndAFaire=1 |
| 932 | 1 | pfleura2 | WRITE(IOOUT,*) CaFaire |
| 933 | 1 | pfleura2 | Do WHILE (Cafaire(IndAFaire).ne.0) |
| 934 | 1 | pfleura2 | IAt0=Cafaire(IndAfaire) |
| 935 | 1 | pfleura2 | if (Lies_CF(IAt0,0).ge.1) THEN |
| 936 | 1 | pfleura2 | ! IAt0 est l'atome pour lequel on construit la couche suivante |
| 937 | 1 | pfleura2 | ! le premier atome lie est particulier car il definit l'orientation |
| 938 | 1 | pfleura2 | ! de ce fragment |
| 939 | 1 | pfleura2 | Itmp=1 |
| 940 | 1 | pfleura2 | IAti=Lies_CF(IAt0,Itmp) |
| 941 | 1 | pfleura2 | DO WHILE (DejaFait(IAti).AND.(Itmp.Le.Lies_CF(IAt0,0))) |
| 942 | 1 | pfleura2 | Itmp=Itmp+1 |
| 943 | 1 | pfleura2 | IAti=Lies_CF(IAt0,ITmp) |
| 944 | 1 | pfleura2 | END DO |
| 945 | 1 | pfleura2 | If (.NOT.DejaFait(Iati)) THEN |
| 946 | 1 | pfleura2 | IF (debug) WRITE(IOOUT,*) 'IAti:',IAti |
| 947 | 1 | pfleura2 | IAtd=IAt0 |
| 948 | 1 | pfleura2 | IF (debug) WRITE(IOOUT,*) 'IAtd:',IAtd |
| 949 | 1 | pfleura2 | IAtv=Lies_CP(IAt0,1) |
| 950 | 1 | pfleura2 | IF (debug) WRITE(IOOUT,*) 'IAtv:',IAtv |
| 951 | 1 | pfleura2 | IIAtdh=1 |
| 952 | 1 | pfleura2 | IAtdh=Lies_CF(IAtv,IIatdh) |
| 953 | 1 | pfleura2 | DO WHILE (Iatdh.eq.IAt0) |
| 954 | 1 | pfleura2 | IIatdh=IIatdh+1 |
| 955 | 1 | pfleura2 | IAtdh=Lies_CF(IAtv,IIatdh) |
| 956 | 1 | pfleura2 | END DO |
| 957 | 1 | pfleura2 | IF (IAtdh.eq.0) IAtdh=Lies_CP(IAtv,1) |
| 958 | 1 | pfleura2 | IF (debug) WRITE(IOOUT,*) 'IAtdh:',IAtdh |
| 959 | 1 | pfleura2 | Izm=Izm+1 |
| 960 | 1 | pfleura2 | Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 961 | 1 | pfleura2 | ind_zmat,val_zmat,x,y,z) |
| 962 | 1 | pfleura2 | ! Le traitement des autres est plus facile |
| 963 | 1 | pfleura2 | IAtdh=Lies_CF(IAt0,ITmp) |
| 964 | 1 | pfleura2 | DO IAta=ITmp+1,Lies_CF(IAt0,0) |
| 965 | 1 | pfleura2 | IAtI=Lies_CF(IAt0,IAta) |
| 966 | 1 | pfleura2 | If (.NOT.DejaFait(IAtI)) THEN |
| 967 | 1 | pfleura2 | Izm=Izm+1 |
| 968 | 1 | pfleura2 | Call AddLigne(Izm,IAti,IAtd,IAtv,IAtdh, & |
| 969 | 1 | pfleura2 | ind_zmat,val_zmat,x,y,z) |
| 970 | 1 | pfleura2 | END IF |
| 971 | 1 | pfleura2 | END DO |
| 972 | 1 | pfleura2 | END IF |
| 973 | 1 | pfleura2 | |
| 974 | 1 | pfleura2 | ! On ajoute les atomes lies a cet atome dans la liste a faire |
| 975 | 1 | pfleura2 | Do iaf=1,Lies_CF(IAt0,0) |
| 976 | 1 | pfleura2 | CAfaire(IndFin)=Lies_CF(IAt0,Iaf) |
| 977 | 1 | pfleura2 | IndFin=IndFin+1 |
| 978 | 1 | pfleura2 | END DO |
| 979 | 1 | pfleura2 | CAfaire(IndFin)=0 |
| 980 | 1 | pfleura2 | END IF |
| 981 | 1 | pfleura2 | IndAFaire=IndAFaire+1 |
| 982 | 1 | pfleura2 | END DO |
| 983 | 2 | pfleura2 | !12345 CONTINUE |
| 984 | 1 | pfleura2 | END DO |
| 985 | 1 | pfleura2 | |
| 986 | 1 | pfleura2 | if (debug) THEN |
| 987 | 1 | pfleura2 | WRITE(*,*) 'ind_zmat' |
| 988 | 1 | pfleura2 | DO I=1,na |
| 989 | 1 | pfleura2 | WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 990 | 1 | pfleura2 | END DO |
| 991 | 1 | pfleura2 | END IF |
| 992 | 1 | pfleura2 | |
| 993 | 1 | pfleura2 | |
| 994 | 1 | pfleura2 | |
| 995 | 1 | pfleura2 | if (debug) WRITE(*,*) "====================== Exiting Calc_zmat ===================" |
| 996 | 1 | pfleura2 | |
| 997 | 1 | pfleura2 | END SUBROUTINE Calc_Zmat |