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Thu, Apr 25, 06:25
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diff --git a/onepass.py b/onepass.py
index c0ab217..5f530ee 100644
--- a/onepass.py
+++ b/onepass.py
@@ -1,141 +1,142 @@
import numpy as np
import timeit
import gurobipy as gp
from gurobipy import GRB
def addvariables(Z):
upperbounds=[]
I=[]
for M in database_indices:
m=len(data['database_ncharges'][M])
I=I+[(i,j,M) for i in range(m) for j in range(n)]
upperbounds.append(int(n/m))
x=Z.addVars(I, vtype=GRB.BINARY)
# dummy variables y associated to number of times molecule M is picked
y=Z.addVars(database_indices, vtype="I", lb=0, ub=upperbounds)
print("Variables added.")
return x,y,I
def addconstraints(Z,x,y):
# injection into [n]
Z.addConstrs(x.sum('*',j,'*') <= 1 for j in range(n))
# use at least 80% of target
Z.addConstr(x.sum() >= 0.8*n)
# additional constraints: take whole molecule or leave it out, and matching charges
for M in database_indices:
CM=data['database_ncharges'][M]
m=len(CM)
# the number of indices of M used (counting multiple use) is at least 50% of its size
Z.addConstr(x.sum('*','*',M) >= 0.5*m*y[M])
# each index in M is used at most y[M] times
Z.addConstrs(x.sum(i,'*',M) <= y[M] for i in range(m))
# ignore incompatible charges and atoms of charge 1
for i in range(m):
for j in range(n):
if(CM[i] != CT[j]):
#if(CM[i] != CT[j] or CM[i]==1):
Z.addConstr(x[i,j,M]==0)
print("Constraints added.")
return 0
def setobjective(Z,x,y):
expr=gp.QuadExpr()
print("Constructing objective function... ")
key=0
for M in database_indices:
key=key+1
Mol=data['database_CMs'][M]
m=len(Mol)
expr.addTerms(-m, y[M])
for i in range(m):
for j in range(m):
for k in range(n):
for l in range(k,n):
expr.add(x[i,k,M] * x[j,l,M], np.abs(T[k,l]-Mol[i,j])**2)
print(key, " / ", size_database)
Z.setObjective(expr, GRB.MINIMIZE)
print("Objective function set.")
return 0
def print_sols(Z, x, y, I):
SolCount=Z.SolCount
for solnb in range(SolCount):
print()
print("--------------------------------")
Z.setParam("SolutionNumber",solnb)
print("Solution number", solnb+1, ", objective value", Z.PoolObjVal)
for M in database_indices:
amount_picked=int(np.rint(y[M].Xn))
m=len(data['database_ncharges'][M])
U=np.zeros((m,n))
for k in range(amount_picked):
if k==0:
print("Molecule", data['database_labels'][M], "has been picked", amount_picked, "times ( size", len(data['database_ncharges'][M]),")")
print(k+1, end=': ')
s=0
for i in range(m):
for j in range(n):
if x[i,j,M].Xn - U[i,j] != 0 and s<0.5*m:
s=s+1
U[i,j]=U[i,j]+1
print(i, "->", j, end=', ')
print()
def main():
# construction of the model
start=timeit.default_timer()
Z = gp.Model()
Z.setParam('OutputFlag',1)
x,y,I=addvariables(Z)
addconstraints(Z,x,y)
setobjective(Z,x,y)
stop=timeit.default_timer()
print("Model setup: ", stop-start, "s")
# optimization
# trying parameters from Z.tune() and others.
Z.setParam("DegenMoves", 2)
Z.setParam("ZeroHalfCuts", 2)
Z.setParam("BQPCuts", 2)
Z.setParam("RLTCuts", 2)
# time (seconds) and gap (%) limit, (max) number of solutions kept in memory
Z.setParam("TimeLimit", 180)
Z.setParam("MIPGap", 0.5) # 2-approx. algorithm (not really)
Z.setParam("PoolSolutions", 10)
print("------------")
print("Optimization")
print("------------")
Z.optimize()
print("Optimization runtime: ", Z.RunTime, "s")
if(Z.status == 3):
print("Model was proven to be infeasible.")
return 1
print_sols(Z,x,y,I)
return 0
# global constants
data=np.load("data.npz", allow_pickle=True)
target_index=1
+print("Target", data['target_labels'][target_index])
CT=data['target_ncharges'][target_index]
T=data['target_CMs'][target_index]
n=len(data['target_ncharges'][target_index])
#database_indices=np.loadtxt("filtered"+str(target_index), dtype=int)
#database_indices=database_indices[:100]
database_indices=range(100)
size_database=len(database_indices)
main()
diff --git a/qm7/qm7_0.xyz b/qm7/qm7_0.xyz
new file mode 100644
index 0000000..f560bd5
--- /dev/null
+++ b/qm7/qm7_0.xyz
@@ -0,0 +1,7 @@
+5
+-417.96
+C 0.99826 -0.00246 -0.00436
+H 2.09021 -0.00243 0.00414
+H 0.63379 1.02686 0.00414
+H 0.62704 -0.52773 0.87811
+H 0.64136 -0.50747 -0.90540
diff --git a/qm7/qm7_1.xyz b/qm7/qm7_1.xyz
new file mode 100644
index 0000000..19c78c9
--- /dev/null
+++ b/qm7/qm7_1.xyz
@@ -0,0 +1,10 @@
+8
+-712.42
+C 1.00404 -0.00295 -0.00640
+C 2.51596 -0.00702 0.00059
+H 0.62235 1.02240 -0.00164
+H 0.61411 -0.51974 0.87561
+H 0.62237 -0.50842 -0.89857
+H 2.89765 0.50210 0.89062
+H 2.90589 0.50609 -0.88357
+H 2.89763 -1.03243 0.00006
diff --git a/qm7/qm7_10.xyz b/qm7/qm7_10.xyz
new file mode 100644
index 0000000..260889b
--- /dev/null
+++ b/qm7/qm7_10.xyz
@@ -0,0 +1,9 @@
+7
+-708.37
+C 1.00000 0.00000 0.00000
+C 2.44400 0.00000 0.00000
+C 3.63416 0.00000 0.00000
+H 0.59838 1.01818 0.03530
+H 0.61955 -0.50800 0.89310
+H 0.56304 -0.49707 -0.87059
+H 4.70054 -0.00000 -0.00000
diff --git a/qm7/qm7_100.xyz b/qm7/qm7_100.xyz
new file mode 100644
index 0000000..0016fb7
--- /dev/null
+++ b/qm7/qm7_100.xyz
@@ -0,0 +1,14 @@
+12
+-1131.72
+C 0.97219 -0.07164 -0.03540
+N 2.42735 -0.00055 -0.09643
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+H 2.55660 1.84062 0.95721
+H 2.50284 1.99692 -0.82128
+H 4.88790 0.86851 0.81001
diff --git a/qm7/qm7_1000.xyz b/qm7/qm7_1000.xyz
new file mode 100644
index 0000000..88af19b
--- /dev/null
+++ b/qm7/qm7_1000.xyz
@@ -0,0 +1,19 @@
+17
+-1572.85
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+H 5.10520 0.93616 0.60991
+H 4.60778 3.32141 -1.02044
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diff --git a/qm7/qm7_1001.xyz b/qm7/qm7_1001.xyz
new file mode 100644
index 0000000..a2ba0af
--- /dev/null
+++ b/qm7/qm7_1001.xyz
@@ -0,0 +1,15 @@
+13
+-1304.14
+C 0.95680 -0.07712 -0.01717
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+H 0.57283 0.41498 -0.91640
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+H 2.81373 -0.52523 0.94175
+H 2.60782 1.95124 -0.86286
+H 2.97686 1.75180 1.94728
diff --git a/qm7/qm7_1002.xyz b/qm7/qm7_1002.xyz
new file mode 100644
index 0000000..0bad314
--- /dev/null
+++ b/qm7/qm7_1002.xyz
@@ -0,0 +1,15 @@
+13
+-1251.48
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+H 1.84782 -1.21641 0.71289
+H 3.02351 0.99992 1.34497
+H 2.51466 1.66251 -0.23458
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diff --git a/qm7/qm7_1003.xyz b/qm7/qm7_1003.xyz
new file mode 100644
index 0000000..b792b65
--- /dev/null
+++ b/qm7/qm7_1003.xyz
@@ -0,0 +1,17 @@
+15
+-1400.71
+C 0.83755 -0.52302 -0.16694
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+H 4.03299 -0.73053 -1.48625
+H 2.85034 3.70463 1.55791
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diff --git a/qm7/qm7_1004.xyz b/qm7/qm7_1004.xyz
new file mode 100644
index 0000000..829b4a7
--- /dev/null
+++ b/qm7/qm7_1004.xyz
@@ -0,0 +1,18 @@
+16
+-1602.41
+C 1.00000 0.00000 0.00000
+C 2.44400 0.00000 0.00000
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+H 5.29846 1.99077 -0.86856
+H 6.71246 1.43261 0.04432
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diff --git a/qm7/qm7_1005.xyz b/qm7/qm7_1005.xyz
new file mode 100644
index 0000000..887e85b
--- /dev/null
+++ b/qm7/qm7_1005.xyz
@@ -0,0 +1,17 @@
+15
+-1458.71
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+H 1.18342 0.37869 1.11305
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+H 4.82734 3.02594 -1.64810
+H 6.42644 2.35250 -1.20695
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diff --git a/qm7/qm7_1006.xyz b/qm7/qm7_1006.xyz
new file mode 100644
index 0000000..2d15999
--- /dev/null
+++ b/qm7/qm7_1006.xyz
@@ -0,0 +1,17 @@
+15
+-1398.26
+C 0.86089 -0.00323 0.43277
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diff --git a/qm7/qm7_1007.xyz b/qm7/qm7_1007.xyz
new file mode 100644
index 0000000..d15b316
--- /dev/null
+++ b/qm7/qm7_1007.xyz
@@ -0,0 +1,17 @@
+15
+-1415.86
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diff --git a/qm7/qm7_1008.xyz b/qm7/qm7_1008.xyz
new file mode 100644
index 0000000..3a1b3e0
--- /dev/null
+++ b/qm7/qm7_1008.xyz
@@ -0,0 +1,19 @@
+17
+-1564.2
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diff --git a/qm7/qm7_1009.xyz b/qm7/qm7_1009.xyz
new file mode 100644
index 0000000..5279b30
--- /dev/null
+++ b/qm7/qm7_1009.xyz
@@ -0,0 +1,19 @@
+17
+-1572.81
+C 1.01827 -0.16551 0.09178
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+C 4.49611 1.55941 -0.28455
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+H 2.45148 -0.55856 -2.05176
+H 2.67276 -1.84059 -1.08248
+H 2.60585 1.97032 0.64050
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diff --git a/qm7/qm7_101.xyz b/qm7/qm7_101.xyz
new file mode 100644
index 0000000..b48521f
--- /dev/null
+++ b/qm7/qm7_101.xyz
@@ -0,0 +1,16 @@
+14
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+H 4.82958 1.20856 1.07713
+H 4.75680 2.64249 0.02974
+H 4.93728 -0.10877 -0.94470
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diff --git a/qm7/qm7_1010.xyz b/qm7/qm7_1010.xyz
new file mode 100644
index 0000000..d0181ef
--- /dev/null
+++ b/qm7/qm7_1010.xyz
@@ -0,0 +1,15 @@
+13
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+H 2.69881 2.05692 -0.09135
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diff --git a/qm7/qm7_1011.xyz b/qm7/qm7_1011.xyz
new file mode 100644
index 0000000..2bf454e
--- /dev/null
+++ b/qm7/qm7_1011.xyz
@@ -0,0 +1,19 @@
+17
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diff --git a/qm7/qm7_1012.xyz b/qm7/qm7_1012.xyz
new file mode 100644
index 0000000..006f159
--- /dev/null
+++ b/qm7/qm7_1012.xyz
@@ -0,0 +1,17 @@
+15
+-1449.59
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+H 1.68782 2.79964 0.83611
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diff --git a/qm7/qm7_1013.xyz b/qm7/qm7_1013.xyz
new file mode 100644
index 0000000..ec2216a
--- /dev/null
+++ b/qm7/qm7_1013.xyz
@@ -0,0 +1,17 @@
+15
+-1460.93
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+H 5.60236 3.22935 -0.35457
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diff --git a/qm7/qm7_1014.xyz b/qm7/qm7_1014.xyz
new file mode 100644
index 0000000..7da4aab
--- /dev/null
+++ b/qm7/qm7_1014.xyz
@@ -0,0 +1,17 @@
+15
+-1429.46
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+C 4.66617 2.70112 -0.86612
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+H 1.25424 -0.94742 -0.53758
+H 1.16925 -0.30522 1.11540
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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new file mode 100644
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diff --git a/targets/qm9_0.xyz b/targets/qm9_0.xyz
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diff --git a/targets/vitc.xyz b/targets/vitc.xyz
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diff --git a/targets/vitd.xyz b/targets/vitd.xyz
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Event Timeline