R help - Mar 2007 - Table Construction from calculations

Hi-

I am trying to create a table of values by adding  pairs of vectors, but 
am running into some problems.  The problem is best expressed by a 
simple example.

Starting with a data table "basis":
  atom   x   y   z
1   Cu 0.0 0.0 0.0
2   Cu 0.5 0.5 0.5

I want to add 0.5 0.5 0.5  (and also the 0 0 0 but it wouldn't change 
the values below so I won't refer to it in the rest of the example) to a 
list of vectors in the form of:
 > latpoints
   V1 V2 V3
1   0  0  0
2   0  0  1
3   0  0  2
4   0  0  3
5   0  1  1

so that I end up with a table such as:
V1  V2  V3
0.5 0.5 0.5
0.5 0.5 1.5
0.5 0.5 2.5
0.5 0.5 3.5
0.5 1.5 1.5

I've tried many variations on the following: (not just cat, but most of 
the data/data.table options)

 test = for(i in 1:5) {cat(basis[1,2:4] + latticemultipliers[i,], 
append=TRUE)}

However, I either end up with an error telling me that cat doesn't 
handle "type 'list' " or with a table with length of 1 such
as:
     x    y    z
2  0.5 1.5 1.5

Which is simply the last value that the loop calculates.

Does anyone know what function handles lists of the form I am using, or 
have a better suggestion on how to get the form that I want.

Thanks in advance,
Seth Imhoff

Your "data table" basis is actually a dataframe, whose first column is
non-numeric.  That's what is causing the problem.
 
Try removing the first column of the dataframe before adding the row to your
matrix:

test <- latpoints + basis[2, -1]

-Christos

Christos Hatzis, Ph.D.
Nuvera Biosciences, Inc.
400 West Cummings Park
Suite 5350
Woburn, MA 01801
Tel: 781-938-3830
www.nuverabio.com
> -----Original Message-----
> From: r-help-bounces at stat.math.ethz.ch 
> [mailto:r-help-bounces at stat.math.ethz.ch] On Behalf Of Seth Imhoff
> Sent: Friday, March 09, 2007 9:23 PM
> To: r-help at stat.math.ethz.ch
> Subject: [R] Table Construction from calculations
> 
> Hi-
> 
> I am trying to create a table of values by adding  pairs of 
> vectors, but am running into some problems.  The problem is 
> best expressed by a simple example.
> 
> Starting with a data table "basis":
>   atom   x   y   z
> 1   Cu 0.0 0.0 0.0
> 2   Cu 0.5 0.5 0.5
> 
> I want to add 0.5 0.5 0.5  (and also the 0 0 0 but it 
> wouldn't change the values below so I won't refer to it in 
> the rest of the example) to a list of vectors in the form of:
>  > latpoints
>    V1 V2 V3
> 1   0  0  0
> 2   0  0  1
> 3   0  0  2
> 4   0  0  3
> 5   0  1  1
> 
> so that I end up with a table such as:
> V1  V2  V3
> 0.5 0.5 0.5
> 0.5 0.5 1.5
> 0.5 0.5 2.5
> 0.5 0.5 3.5
> 0.5 1.5 1.5
> 
> I've tried many variations on the following: (not just cat, 
> but most of the data/data.table options)
> 
>  test = for(i in 1:5) {cat(basis[1,2:4] + 
> latticemultipliers[i,], append=TRUE)}
> 
> However, I either end up with an error telling me that cat 
> doesn't handle "type 'list' " or with a table with
length of
> 1 such as:
>      x    y    z
> 2  0.5 1.5 1.5
> 
> Which is simply the last value that the loop calculates.
> 
> Does anyone know what function handles lists of the form I am 
> using, or have a better suggestion on how to get the form that I want.
> 
> Thanks in advance,
> Seth Imhoff
> 
> ______________________________________________
> R-help at stat.math.ethz.ch mailing list
> https://stat.ethz.ch/mailman/listinfo/r-help
> PLEASE do read the posting guide 
> http://www.R-project.org/posting-guide.html
> and provide commented, minimal, self-contained, reproducible code.
> 
>

On Mar 9, 2007, at 9:23 PM, Seth Imhoff wrote:
> I am trying to create a table of values by adding  pairs of  
> vectors, but
> am running into some problems.  The problem is best expressed by a
> simple example.
>
> Starting with a data table "basis":
>   atom   x   y   z
> 1   Cu 0.0 0.0 0.0
> 2   Cu 0.5 0.5 0.5
>
> I want to add 0.5 0.5 0.5  (and also the 0 0 0 but it wouldn't change
> the values below so I won't refer to it in the rest of the example)  
> to a
> list of vectors in the form of:
>> latpoints
>    V1 V2 V3
> 1   0  0  0
> 2   0  0  1
> 3   0  0  2
> 4   0  0  3
> 5   0  1  1
>
> so that I end up with a table such as:
> V1  V2  V3
> 0.5 0.5 0.5
> 0.5 0.5 1.5
> 0.5 0.5 2.5
> 0.5 0.5 3.5
> 0.5 1.5 1.5
>
> I've tried many variations on the following: (not just cat, but  
> most of
> the data/data.table options)
>
>  test = for(i in 1:5) {cat(basis[1,2:4] + latticemultipliers[i,],
> append=TRUE)}
>
> However, I either end up with an error telling me that cat doesn't
> handle "type 'list' " or with a table with length of 1
such as:
>      x    y    z
> 2  0.5 1.5 1.5
Is this what you want?

 > (latpoints <- data.frame(matrix(c(0,0,0,0,0,1,0,0,2,0,0,3,0,1,1),  
nrow = 5, byrow = T)))
   X1 X2 X3
1  0  0  0
2  0  0  1
3  0  0  2
4  0  0  3
5  0  1  1
 > (latpoints <- latpoints + c(0.5, 0.5, 0.5))
    X1  X2  X3
1 0.5 0.5 0.5
2 0.5 0.5 1.5
3 0.5 0.5 2.5
4 0.5 0.5 3.5
5 0.5 1.5 1.5

This is an important feature of R called "vectorization" (see, .e.g,  
cran.r-project.org/doc/contrib/Paradis-rdebuts_en.pdf or  
www.ms.washington.edu/stat390/winter07/R_primer.pdf) which allows you  
do avoid writing loops.
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