PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
Code Releases Activity

Fix python for DOUBLECOLUMN format

Browse Source
This commit is contained in:
Mickaël Véril 2020-04-09 15:06:56 +02:00
parent 3a382c11b0
commit 4a1ff51f70
1 changed files with 10 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
tools/lib/data.py
View File

@ -146,9 +146,10 @@ class dataFileBase(object):
subtablesMol=getSubtableIndex(table) subtablesMol=getSubtableIndex(table)
for firstMol, lastMol in subtablesMol: for firstMol, lastMol in subtablesMol:
mymolecule=str(table[firstMol,0]) mymolecule=str(table[firstMol,0])
subtablestrans=getSubtableIndex(table[firstMol:lastMol+1,:],firstindex=0,column=1,count=2) moltable=table[firstMol:lastMol+1,:]
subtablestrans=getSubtableIndex(moltable,firstindex=0,column=1,count=2)
for firstTrans,lastTrans in subtablestrans: for firstTrans,lastTrans in subtablestrans:
mytrans=table[firstMol+firstTrans:firstMol+lastTrans+1,:] mytrans=moltable[firstTrans:lastTrans+1,:]
mytransdesc=mytrans[0:2,1] mytransdesc=mytrans[0:2,1]
for i in range(2): for i in range(2):
try: try:
@ -158,11 +159,11 @@ class dataFileBase(object):
exit(-1) exit(-1)
newCommand.runAll(mathsoup,commands) newCommand.runAll(mathsoup,commands)
mytransdesc[i]=str(mathsoup) mytransdesc[i]=str(mathsoup)
for col in range(3,np.size(table,1)): for colindex in range(3,np.size(table,1)):
col=table[:,col] col=mytrans[:,colindex]
mybasis=str(col[1]) mybasis=str(table[1,colindex])
for index,cell in enumerate(col[firstMol+firstTrans:firstMol+lastTrans+1]): for index,cell in enumerate(col):
methodnameAT1=str(table[firstMol+firstTrans+index,2]) methodnameAT1=str(mytrans[index,2])
PTString=r"($\%T_1$)" PTString=r"($\%T_1$)"
HasT1=methodnameAT1.endswith(PTString) HasT1=methodnameAT1.endswith(PTString)
if HasT1: if HasT1:
@ -192,8 +193,8 @@ class dataFileBase(object):
m=re.match(r"^(?P<number>\d)\\[,:;\s]\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",item.strip()) m=re.match(r"^(?P<number>\d)\\[,:;\s]\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",item.strip())
infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym"))
data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1)) data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1))
for value in datacls.values(): for value in datacls.values():
datalist.append(value) datalist.append(value)
return datalist return datalist
elif format==Format.TBE: elif format==Format.TBE:
subtablesindex=getSubtableIndex(table) subtablesindex=getSubtableIndex(table)