interface computation works

Author: jkleinj

POPSC/src/arg.c

@@ -102,7 +102,7 @@ static void set_defaults(Arg *arg, Argpdb *argpdb)
 	arg->atomOut = 0; /* output of atom areas */
 	arg->residueOut = 0; /* output of residue areas */
 	arg->chainOut = 0; /* output of chain areas */
-    arg->neighbourOutFileName = "neli.out";
+    arg->neighbourOutFileName = "neighbours.out";
 	arg->neighbourOut = 0; /* output of neighbour list */
     arg->parameterOutFileName = "para.out";
 	arg->parameterOut = 0; /* output of atom parameters (for benchmarking) */

POPSC/src/pops

@@ -4,5 +4,5 @@ echo "--------------------------------------------------------------"
 echo " test4a.sh                                                    "
 echo "--------------------------------------------------------------"
 
-../src/pops --mmcif 1F3R.cif --compositionOut --typeOut --topologyOut --atomOut --residueOut --chainOut || exit 1
+../src/pops --mmcif 1F3R.cif --compositionOut --typeOut --topologyOut --atomOut --residueOut --chainOut --neighboutOut --interfaceOut || exit 1
 

POPSC/tests/test.pdb

@@ -1,8 +1,8 @@
 #! /bin/sh
 
 echo "--------------------------------------------------------------"
-echo " test4a.sh                                                    "
+echo " test4b.sh                                                    "
 echo "--------------------------------------------------------------"
 
-valgrind ../src/pops --mmcif 1F3R.cif.gz --compositionOut --typeOut --topologyOut --atomOut --residueOut --chainOut || exit 1
+../src/pops --mmcif 1F3R.cif.gz --compositionOut --typeOut --topologyOut --atomOut --residueOut --chainOut --neighbourOut --interfaceOut || exit 1
 

POPSC/tests/test.xml

@@ -4,5 +4,5 @@ echo "--------------------------------------------------------------"
 echo " test5a.sh                                                    "
 echo "--------------------------------------------------------------"
 
-../src/pops --mmcif 5LFF.cif.gz --compositionOut --typeOut --topologyOut --atomOut --residueOut --chainOut || exit 1
+../src/pops --mmcif 5LFF.cif.gz --compositionOut --typeOut --topologyOut --atomOut --residueOut --chainOut --neighbourOut || exit 1