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Another segment merging logic.

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rpseng 2025-04-12 20:00:32 -03:00 • committed by edoapra
parent c10290322a
commit db326f5dcb
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2 changed files with 11 additions and 12 deletions
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8
src/solvation/cosmo_input.F
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@ -141,7 +141,7 @@ c
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
cosmo_ndiv = 2 ! used with the SES cavity
mfactor =0.50d+00 ! used with the SES cavity
mfactor =1.00d+00 ! used with the SES cavity
minbem =2
maxbem =4 ! used with the Klamt-Schuurmann model
ificos =0
@ -422,10 +422,8 @@ c
$ call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR)
c
c --- mfactor: Merging factor for segments that are too close.
c After constructing the SES surface, a circular area is
c assumed around each segment, and its radius R is calculated.
c Any two segments closer than R * mfactor are merged into
c a single segment. The default value is 0.6.
c Any two segments closer than f(rsolv,ndiv) * mfactor are merged into
c a single segment. The default value is 1.0.
c
else if(inp_compare(.false.,'mfactor',field)) then
if(.not. inp_f(mfactor))

15
src/solvation/hnd_cosmo_lib.F
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@ -210,7 +210,7 @@ c
if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1,
$ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW
if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1,
$ mfactor)) mfactor=0.6d0
$ mfactor)) mfactor=1.d0
c
c ----- approximate sphere with segments and points -----
c
@ -784,16 +784,18 @@ c
if(cosmo_cavity.eq.COSMO_CAVITY_SES) then
c Save gepol results, but keep the segments sorted by atom
c so grad_hdn_cos can work properly.
c
c The minimum distance we will accept between 2 segments,
c this is about 80% of the minimum distance for a rsolv sphere.
dum = rsolv/cau2ang * 0.3 * mfactor
if (ndiv.eq.2) dum = dum/2.0
if (ndiv.eq.3) dum = dum/4.0
c
ief = 0
do iat=1,nat
do iseg=1,nseg
if(iat.ne.segatom(iseg).or.segarea(iseg).le.zero) cycle
c Checking for overlapping segments to merge.
c A circular area is assumed around each segment, and its
c radius R is calculated. Any two segments closer than
c R * mfactor are merged into a single segment.
dij = one
dum = sqrt(segarea(iseg)/pi)*mfactor
do jseg=iseg+1,nseg
if(segarea(jseg).le.zero) cycle
dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg),
@ -803,7 +805,6 @@ c Accumulate the area on the largest segment.
if(segarea(iseg).lt.segarea(jseg)) then
segarea(jseg) = segarea(jseg) + segarea(iseg)
segarea(iseg) = zero;
exit
else
segarea(iseg) = segarea(iseg) + segarea(jseg);
segarea(jseg) = zero;