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Calculation of folded fractions (at given RMSD cutoff) in WHAM analysis (7th column...
author
Pawel Krupa
<vetinari@piasek4.chem.univ.gda.pl>
Thu, 10 Mar 2016 22:32:05 +0000
(23:32 +0100)
committer
Pawel Krupa
<vetinari@piasek4.chem.univ.gda.pl>
Thu, 10 Mar 2016 22:32:05 +0000
(23:32 +0100)
source/wham/src-M/COMMON.ENERGIES
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source/wham/src-M/COMMON.PROTFILES
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source/wham/src-M/DIMENSIONS.FREE
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source/wham/src-M/enecalc1.F
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source/wham/src-M/readrtns.F
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source/wham/src-M/wham_calc1.F
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diff --git
a/source/wham/src-M/COMMON.ENERGIES
b/source/wham/src-M/COMMON.ENERGIES
index
2d40a95
..
1c82395
100644
(file)
--- a/
source/wham/src-M/COMMON.ENERGIES
+++ b/
source/wham/src-M/COMMON.ENERGIES
@@
-1,4
+1,4
@@
double precision potE(MaxStr_Proc,Max_Parm),entfac(MaxStr_Proc),
double precision potE(MaxStr_Proc,Max_Parm),entfac(MaxStr_Proc),
- & q(MaxQ+2,MaxStr_Proc),enetb(max_ene,MaxStr_Proc,Max_Parm)
+ & q(MaxQ+3,MaxStr_Proc),enetb(max_ene,MaxStr_Proc,Max_Parm)
integer einicheck
common /energies/ potE,entfac,q,enetb,einicheck
integer einicheck
common /energies/ potE,entfac,q,enetb,einicheck
diff --git
a/source/wham/src-M/COMMON.PROTFILES
b/source/wham/src-M/COMMON.PROTFILES
index
3287326
..
f5a1b80
100644
(file)
--- a/
source/wham/src-M/COMMON.PROTFILES
+++ b/
source/wham/src-M/COMMON.PROTFILES
@@
-5,6
+5,7
@@
& nfile_cx(MaxR,MaxT_h,Max_Parm),
& rec_start(MaxR,MaxT_h,Max_Parm),
& rec_end(MaxR,MaxT_h,Max_Parm),lenrec,lenrec1,lenrec2
& nfile_cx(MaxR,MaxT_h,Max_Parm),
& rec_start(MaxR,MaxT_h,Max_Parm),
& rec_end(MaxR,MaxT_h,Max_Parm),lenrec,lenrec1,lenrec2
- common /protfil/ protfiles,bprotfiles,
+ real*8 frac_cutoff
+ common /protfil/ protfiles,bprotfiles, frac_cutoff,
& nfile_bin,nfile_asc,nfile_cx,rec_start,rec_end,lenrec,lenrec1,
& lenrec2
& nfile_bin,nfile_asc,nfile_cx,rec_start,rec_end,lenrec,lenrec1,
& lenrec2
diff --git
a/source/wham/src-M/DIMENSIONS.FREE
b/source/wham/src-M/DIMENSIONS.FREE
index
691d9b2
..
304e83d
100644
(file)
--- a/
source/wham/src-M/DIMENSIONS.FREE
+++ b/
source/wham/src-M/DIMENSIONS.FREE
@@
-3,7
+3,7
@@
integer MaxR,MaxT_h
integer MaxSlice
parameter (Max_Parm=1)
integer MaxR,MaxT_h
integer MaxSlice
parameter (Max_Parm=1)
- parameter (MaxQ=1,MaxQ1=MaxQ+2)
+ parameter (MaxQ=1,MaxQ1=MaxQ+3)
parameter(MaxR=1,MaxT_h=32)
parameter(MaxSlice=40)
integer MaxN
parameter(MaxR=1,MaxT_h=32)
parameter(MaxSlice=40)
integer MaxN
diff --git
a/source/wham/src-M/enecalc1.F
b/source/wham/src-M/enecalc1.F
index
c4f1f45
..
697c31d
100644
(file)
--- a/
source/wham/src-M/enecalc1.F
+++ b/
source/wham/src-M/enecalc1.F
@@
-91,6
+91,11
@@
q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
+ if (q(nQ+1,iii+1).le.frac_cutoff) then
+ q(nQ+3,iii+1)=1.0d0
+ else
+ q(nQ+3,iii+1)=0.0d0
+ endif
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
diff --git
a/source/wham/src-M/readrtns.F
b/source/wham/src-M/readrtns.F
index
5dd092e
..
6762578
100644
(file)
--- a/
source/wham/src-M/readrtns.F
+++ b/
source/wham/src-M/readrtns.F
@@
-51,6
+51,8
@@
call multreadi(controlcard,"ISAMPL",isampl,nparmset,1)
write (iout,*) "MaxSlice",MaxSlice
call readi(controlcard,"NSLICE",nslice,1)
call multreadi(controlcard,"ISAMPL",isampl,nparmset,1)
write (iout,*) "MaxSlice",MaxSlice
call readi(controlcard,"NSLICE",nslice,1)
+ call reada(controlcard,"FRAC_CUTOFF",frac_cutoff,10.0d0)
+ write (iout,*) "RMSD cutoff for fraction calculations",frac_cutoff
call flush(iout)
if (nslice.gt.MaxSlice) then
write (iout,*) "Error: parameter out of range: NSLICE",nslice,
call flush(iout)
if (nslice.gt.MaxSlice) then
write (iout,*) "Error: parameter out of range: NSLICE",nslice,
diff --git
a/source/wham/src-M/wham_calc1.F
b/source/wham/src-M/wham_calc1.F
index
6768dcf
..
ff78e8d
100644
(file)
--- a/
source/wham/src-M/wham_calc1.F
+++ b/
source/wham/src-M/wham_calc1.F
@@
-531,7
+531,7
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
sumE_p(i,iparm)=0.0d0
sumEbis_p(i,iparm)=0.0d0
sumEsq_p(i,iparm)=0.0d0
sumE_p(i,iparm)=0.0d0
sumEbis_p(i,iparm)=0.0d0
sumEsq_p(i,iparm)=0.0d0
- do j=1,nQ+2
+ do j=1,nQ+3
sumQ_p(j,i,iparm)=0.0d0
sumQsq_p(j,i,iparm)=0.0d0
sumEQ_p(j,i,iparm)=0.0d0
sumQ_p(j,i,iparm)=0.0d0
sumQsq_p(j,i,iparm)=0.0d0
sumEQ_p(j,i,iparm)=0.0d0
@@
-546,7
+546,7
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
sumE(i,iparm)=0.0d0
sumEbis(i,iparm)=0.0d0
sumEsq(i,iparm)=0.0d0
sumE(i,iparm)=0.0d0
sumEbis(i,iparm)=0.0d0
sumEsq(i,iparm)=0.0d0
- do j=1,nQ+2
+ do j=1,nQ+3
sumQ(j,i,iparm)=0.0d0
sumQsq(j,i,iparm)=0.0d0
sumEQ(j,i,iparm)=0.0d0
sumQ(j,i,iparm)=0.0d0
sumQsq(j,i,iparm)=0.0d0
sumEQ(j,i,iparm)=0.0d0
@@
-826,7
+826,7
@@
c write (iout,*) "ftbis",ftbis
sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
- do j=1,nQ+2
+ do j=1,nQ+3
sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
@@
-837,7
+837,7
@@
c write (iout,*) "ftbis",ftbis
sumE(k,iparm)=sumE(k,iparm)+etot*weight
sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
sumE(k,iparm)=sumE(k,iparm)+etot*weight
sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
- do j=1,nQ+2
+ do j=1,nQ+3
sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
@@
-1087,7
+1087,7
@@
c write (iout,*) "ftbis",ftbis
& sumW(i,iparm)
sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
& -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
& sumW(i,iparm)
sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
& -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
- do j=1,nQ+2
+ do j=1,nQ+3
sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
& -sumQ(j,i,iparm)**2
sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
& -sumQ(j,i,iparm)**2
@@
-1098,15
+1098,15
@@
c write (iout,*) "ftbis",ftbis
& (startGridT+i*delta_T))+potEmin
write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
& sumW(i,iparm),sumE(i,iparm)
& (startGridT+i*delta_T))+potEmin
write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
& sumW(i,iparm),sumE(i,iparm)
- write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+ write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+3)
write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
- & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+ & (sumQsq(j,i,iparm),j=1,nQ+3),(sumEQ(j,i,iparm),j=1,nQ+3)
write (iout,*)
write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
& sumW(i,iparm),sumE(i,iparm)
write (iout,*)
write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
& sumW(i,iparm),sumE(i,iparm)
- write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+ write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+3)
write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
- & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+ & (sumQsq(j,i,iparm),j=1,nQ+3),(sumEQ(j,i,iparm),j=1,nQ+3)
write (34,*)
call flush(34)
enddo
write (34,*)
call flush(34)
enddo