Calculate Surface of HEADS & vector of each TAIL for every subdomain

.gitignore

@@ -2,3 +2,5 @@ FORTRAN_vscode/
 __pycache__/
 .venv/
 .vscode/
+*.png
+*test*

CHANGELOG

@@ -6,6 +6,19 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.0.3] - 2020-05-14
+### Added
+- code for assign coordinates to subdomain
+- code for creating vectors for each tail of lipid in subdomain
+- code for creating surface for heads of lipids in subdomain
+
+### Changed
+- change output in def atomid_data() to include resid
+- adjust function that use def atomid_data() output accordigly
+
+### Removed
+- None
+
 ## [0.0.2] - 2020-05-11
 ### Added
 - code for domain decomposition function

main.py

@@ -10,9 +10,30 @@ data_all=tbf.fr_export(trajfile='traj.trr',num_frames=1)
 _,data_num,_,res_num,res_type,atom_type,atom_num,_ = tbf.read_gro('initial.gro')
 #Create subdomains coordinates
 box_p=tbf.domain_decomposition(data=data_all,dx=2,dy=2,dz=2)
-#Find atom type index in lists created above
-group_ndx=tbf.resid_data(atom_type, group=['C1'])
-#Assign desired atoms (from above function) to subdomains
-_,box_res=tbf.res2grid(data_all,atom_num,box_p, group_ndx)
 
-print(box_res)
\ No newline at end of file
+###################################################
+HEAD=False
+if HEAD==True:
+    #Find atom type index in lists created above
+    group_ndx=tbf.atomid_data(res_num, atom_type, atom_num, group={'MMA':['C1', 'C2']})
+    #Assign desired atoms (from above function) to subdomains
+    ##result1: {step:{res:{atom_type:{atom_num:(subX,subYsubZ)}}}}
+    ##result2: {step:{res:{atom_type:{(subX,subYsubZ):[atom_num]}}}}
+    _,box_res=tbf.atom2grid(data_all,box_p, group_ndx)
+    #Creates dictionary with coordinates per subdomain for each frame
+    coord_norm,_=tbf.sub_coord(box=box_res, data=data_all, res_num=res_num)
+    #Creates dictionary with c, normal per subdomain for each frame
+    surf=tbf.coord2norm(coord_norm,img=True)
+
+###################################################
+TAIL=True
+if TAIL==True:
+    #Find atom type index in lists created above
+    group_ndx=tbf.atomid_data(res_num, atom_type, atom_num, group={'MMA':['C3', 'C4', 'C5']})
+    #Assign desired atoms (from above function) to subdomains
+    ##result1: {step:{res:{atom_type:{atom_num:(subX,subYsubZ)}}}}
+    ##result2: {step:{res:{atom_type:{(subX,subYsubZ):[atom_num]}}}}
+    _,box_res=tbf.atom2grid(data_all,box_p, group_ndx)
+    #Creates dictionary with coordinates per subdomain for each frame
+    _,coord_vector=tbf.sub_coord(box=box_res, data=data_all, res_num=res_num)
+    vector=tbf.coord2vector(coord_vector)
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