updated log output

 - added “number of beads” for each molecule
 - moved molecular weight log output to individual polymer sections

Polymer.py

@@ -487,6 +487,8 @@ def write_gromacs(self,mypath="."):
         d=[] #dihedrals topology
         imp=[] #impropers topology
 
+        polymass=[]
+
         index=1 #atom counter
         for j in xrange(0,len(self.poly),1):
 
@@ -529,6 +531,7 @@ def write_gromacs(self,mypath="."):
                 charge=self.ff.nonbonded[atomtype][2]
 
                 at.append([index,atomtype,j+1,data_list[i][2],data_list[i][1],index,charge,mass])
+                polymass.append(float(mass))
 
                 index+=1
                 if index>99999:
@@ -609,6 +612,11 @@ def write_gromacs(self,mypath="."):
 
         f_out.close()
 
+        # print infos about polymer
+        self.logger.info(">> number of beads  :  %s", len(self.p))
+        self.logger.info(">> molecular weight :  %s g/mol", sum(polymass))
+
+
         return
 
     #generate and return list for clash avoidance scan

System.py

@@ -168,16 +168,10 @@ def create_system(self,mypath="."):
             contmols.append([name,cnt])
 
 
-        # print molecular weights
+       # print weight concentration
         masspoly=[]
         for x in xrange(0,len(self.polymers),1):
             masspoly.append(self.polymers[x].get_mass_2())
-
-        self.logger.info("\n> molecular weights:")
-        for x in xrange(0,len(contmols),1):
-            self.logger.info(">> %s: %s g/mol"%(contmols[x][0],masspoly[x]))
-
-        # print weight concentration
         weighted=[]
         for x in xrange(0,len(masspoly),1):
             weighted.append(float(masspoly[x])*float(contmols[x][1]))