function y=resgenerator_1(a,b,c,alpha,beta,gamma,atomtypes,x,y,z,occupancy,resfilename)
%%%This function takes as inputs the unit cell parameters, the atom types
%%%present (SFAC), the numbers of each atom present (UNIT), the atom list
%%%(atomtypes) as a row vector, the number corresponding to each atom type
%%%(atomnumbers) as a row vector, and the fractional coordinates x, y, and
%%%z as row vectors. It outputs a dummy res file that can be used to
%%%visualize the packing.
alpha=alpha*180/pi;beta=beta*180/pi;gamma=gamma*180/pi;
%Merge atoms that end up on the same site
x=mod(x,1);y=mod(y,1);z=mod(z,1);
n=1;
while(n<=length(x))
m=n+1;
while(m<=length(x))
if x(n)==x(m) && y(n)==y(m) && z(n)==z(m)
x(m)=[];y(m)=[];z(m)=[];atomtypes(m)=[];occupancy(n)=occupancy(n)+occupancy(m);occupancy(m)=[];
else
m=m+1;
end
end
n=n+1;
end
occupancy=occupancy+10;
n=1;
SFAC=atomtypes(1);
while(n<=length(atomtypes))
current=char(atomtypes(n));
if sum(ismember(SFAC,current))>0
n=n+1;
else
SFAC(length(SFAC)+1)={current};
n=n+1;
end
end
n=1;
atomnumbers=[];
UNIT=zeros(1,length(SFAC));
while(n<=length(atomtypes))
current=char(atomtypes(n));
atomnumbers(length(atomnumbers)+1)=find(ismember(SFAC,current),1);
UNIT(find(ismember(SFAC,current),1))=UNIT(find(ismember(SFAC,current),1))+1;
n=n+1;
end
fid=fopen(resfilename,'w');
fprintf(fid,'TITL MATLAB structure\nCELL 0.71073 %3.4f %3.4f %3.4f %3.3f %3.3f %3.3f\nZERR 1 0 0 0 0 0 0\nLATT -1\n',a,b,c,alpha,beta,gamma);
n=1;
fprintf(fid,'SFAC ');
while(n<=length(SFAC))
fprintf(fid,'%s ',char(SFAC(n)));
n=n+1;
end
fprintf(fid,'\n');
fprintf(fid,'UNIT ');
n=1;
while(n<=length(UNIT))
fprintf(fid,'%d ',UNIT(n));
n=n+1;
end
fprintf(fid,'\n');
fprintf(fid,'L.S. 10\nBOND $H\nFMAP 2\nPLAN 10\nWGHT 0.1\nFVAR 0.1 \n');
n=1;
while(n<=length(atomtypes))
fprintf(fid,'%s %d %1.5f %1.5f %1.5f %1.5f 0.05\n',char(atomtypes(n)),atomnumbers(n),x(n),y(n),z(n),occupancy(n));
n=n+1;
end
fprintf(fid,'HKLF 4\n\nEND');
y=5;