Sources Esope | Cast3M

krcomb
C KRCOMB    SOURCE    CB215821  16/04/21    21:17:35     8920
      SUBROUTINE KRCOMB (K1,SP1,SHC3D,SKFACE,SKBUFF,EXTINC)
      IMPLICIT INTEGER(I-N)
      IMPLICIT REAL*8 (A-H,O-Z)
C----------------------------------------------------------------------
C Calcul des facteurs de forme en 3D
C Sp appele par FACGEN
C
C     RECOMBINAISON
C     -------------
C     CONTRIBUTION DUE A UN PATCH DONNE
C----------------------------------------------------------------------
-INC TFFOR3D
C
      MFACE = FF1(/1)
      DO 400 K = 1,MFACE
      FF1(K) = 0.
 400  CONTINUE
 
      NC = 0
 
      IF(EXTINC.GT.1D-3) THEN
C
C     milieu absorbant
 
      DO 500 NF = 1,KFC
      DO 501 I = 1,NRES
      DO 502 J = 1,NRES
 
         NTY = NTYP(NF,I,J)
         IF ( (NTY.NE.0) .AND. (PSC(NF,I,J).GT.-1.) ) THEN
           NC = NC + 1
           PROD  =  PSC(NF,I,J)*G(I,J)
             DO 503 KT=1,NTY
              K = NUMF(NF,KT,I,J)
              FF1(K) = FF1(K) + (PROD/NTY)*EXP(-EXTINC*ZB(NF,I,J))
 503         CONTINUE
         ENDIF
 502  CONTINUE
 501  CONTINUE
 500  CONTINUE
 
      ELSE
C
C     milieu transparent
 
      DO 600 NF = 1,KFC
      DO 601 I = 1,NRES
      DO 602 J = 1,NRES
 
         NTY = NTYP(NF,I,J)
         IF ( (NTY.NE.0) .AND. (PSC(NF,I,J).GT.-1.) ) THEN
           NC = NC + 1
           PROD  =  PSC(NF,I,J)*G(I,J)
             DO 603 KT=1,NTY
              K = NUMF(NF,KT,I,J)
              FF1(K) = FF1(K) + PROD/NTY
 603         CONTINUE
         ENDIF
 602  CONTINUE
 601  CONTINUE
 600  CONTINUE
 
      ENDIF
 
      NCELL(K1) = NC
 
      CALL UTSOMM(FF1,MFACE,FFT)
      IF (KIMP.GE.4) THEN
      WRITE(6,1000) K1,SP1,NCELL(K1),FFT
 1000 FORMAT(1X,' K1 ',I4,' SP1 ',E12.5,'NCELL ',I6,' FFT ',F10.5)
      ENDIF
C
      DO 700 K = 1,MFACE
      FF1(K) = SP1 * FF1(K)
 700  CONTINUE
C
      RETURN
      END