Merge pull request #117 from marrink-lab/hix-mappings

Fix mapping files so they start by `[ molecule ]`
marrink-lab · Sep 25, 2018 · c31e283 · c31e283
2 parents 224d8dd + e9d7af6
commit c31e283
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Showing 93 changed files with 286 additions and 284 deletions.
diff --git a/vermouth/data/mappings/ala.charmm36.map b/vermouth/data/mappings/ala.charmm36.map
@@ -12,16 +12,16 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ALA
+
 [from]
 universal
 
 [to]
 martini22
 martini22p
 
-[ molecule ]
-ALA
-
 [ martini ]
 BB
 

diff --git a/vermouth/data/mappings/arg.charmm36.map b/vermouth/data/mappings/arg.charmm36.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ARG
+
 [from]
 universal
 
 [to]
 martini22
 
-[ molecule ]
-ARG
-
 [ martini ]
 BB SC1 SC2
 

diff --git a/vermouth/data/mappings/arg.charmm36.martini22p.map b/vermouth/data/mappings/arg.charmm36.martini22p.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ARG
+
 [from]
 universal
 
 [to]
 martini22p
 
-[ molecule ]
-ARG
-
 [ martini ]
 BB SC1 SC2
 

diff --git a/vermouth/data/mappings/asn.charmm36.map b/vermouth/data/mappings/asn.charmm36.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASN
+
 [from]
 universal
 
 [to]
 martini22
 
-[ molecule ]
-ASN
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/asn.charmm36.martini22p.map b/vermouth/data/mappings/asn.charmm36.martini22p.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASN
+
 [from]
 universal
 
 [to]
 martini22p
 
-[ molecule ]
-ASN
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/asp.charmm36.map b/vermouth/data/mappings/asp.charmm36.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASP
+
 [from]
 universal
 
 [to]
 martini22
 
-[ molecule ]
-ASP
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/asp.charmm36.martini22p.map b/vermouth/data/mappings/asp.charmm36.martini22p.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASP
+
 [from]
 universal
 
 [to]
 martini22p
 
-[ molecule ]
-ASP
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/chol.charmm36.map b/vermouth/data/mappings/chol.charmm36.map
@@ -11,6 +11,9 @@
 ; WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
+[ molecule ]
+CHOL
+
 [from]
 universal
 
@@ -19,9 +22,6 @@ martini22
 martini22p
 
 ; latest revision Kri 12.3.2013
-[ molecule ]
-CHOL
-
 [ martini ]
 ROH R1 R2 R3 R4 R5 C1 C2
 

diff --git a/vermouth/data/mappings/cys.charmm36.map b/vermouth/data/mappings/cys.charmm36.map
@@ -12,16 +12,16 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+CYS
+
 [from]
 universal
 
 [to]
 martini22
 martini22p
 
-[ molecule ]
-CYS
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/dmpc.charmm36.map b/vermouth/data/mappings/dmpc.charmm36.map
@@ -12,6 +12,9 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+DMPC
+
 [from]
 universal
 
@@ -21,9 +24,6 @@ martini22p
 
 ; Mapping file created 24/11/2015 by Kri
 
-[ molecule ]
-DMPC
-
 [ martini ]
 NC3 PO4 GL1 GL2 C1A C2A C3A C1B C2B C3B
 ;

diff --git a/vermouth/data/mappings/dopc.charmm36.map b/vermouth/data/mappings/dopc.charmm36.map
@@ -12,6 +12,9 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+DOPC
+
 [from]
 universal
 
@@ -21,16 +24,14 @@ martini22p
 
 ; Mapping file created 15/03/2013 by Kri
 
-[ molecule ]
-DOPC
+
+[ martini ]
+NC3 PO4 GL1 GL2 C1A C2A D3A C4A C5A C1B C2B D3B C4B C5B
 ;
 ; NC3-PO4-GL1-C1A-C2A-D3A-C4A-C5A
 ;         |
 ;         GL2-C1B-C2B-D3B-C4B-C5B
 
-[ martini ]
-NC3 PO4 GL1 GL2 C1A C2A D3A C4A C5A C1B C2B D3B C4B C5B
-
 [ mapping ]
 charmm27 charmm36
 

diff --git a/vermouth/data/mappings/dppc.charmm36.map b/vermouth/data/mappings/dppc.charmm36.map
@@ -12,6 +12,9 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+DPPC
+
 [from]
 universal
 
@@ -21,8 +24,6 @@ martini22p
 
 ; Mapping file created 28/02/2013 by Kri
 
-[ molecule ]
-DPPC
 
 [ martini ]
 NC3 PO4 GL1 GL2 C1A C2A C3A C4A C1B C2B C3B C4B 

diff --git a/vermouth/data/mappings/dppg.charmm36.map b/vermouth/data/mappings/dppg.charmm36.map
@@ -12,6 +12,9 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+DPPG
+
 [from]
 universal
 
@@ -21,9 +24,6 @@ martini22p
 
 ; Created by Jagannath Mondal
 
-[ molecule ]
-DPPG
-
 [ martini ]
 GL0 PO4 GL1 GL2 C1A C2A C3A C4A C1B C2B C3B C4B 
 

diff --git a/vermouth/data/mappings/elnedyn/ala.charmm36.map b/vermouth/data/mappings/elnedyn/ala.charmm36.map
@@ -12,6 +12,9 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ALA
+
 [from]
 universal
 
@@ -20,9 +23,6 @@ elnedyn
 elnedyn22
 elnedyn22p
 
-[ molecule ]
-ALA
-
 [ martini ]
 BB
 

diff --git a/vermouth/data/mappings/elnedyn/arg.charmm36.elnedyn22p.map b/vermouth/data/mappings/elnedyn/arg.charmm36.elnedyn22p.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ARG
+
 [from]
 universal
 
 [to]
 elnedyn22p
 
-[ molecule ]
-ARG
-
 [ martini ]
 BB SC1 SC2
 

diff --git a/vermouth/data/mappings/elnedyn/arg.charmm36.map b/vermouth/data/mappings/elnedyn/arg.charmm36.map
@@ -12,16 +12,16 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ARG
+
 [from]
 universal
 
 [to]
 elnedyn
 elnedyn22
 
-[ molecule ]
-ARG
-
 [ martini ]
 BB SC1 SC2
 

diff --git a/vermouth/data/mappings/elnedyn/asn.charmm36.elnedyn22p.map b/vermouth/data/mappings/elnedyn/asn.charmm36.elnedyn22p.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASN
+
 [from]
 universal
 
 [to]
 elnedyn22p
 
-[ molecule ]
-ASN
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/elnedyn/asn.charmm36.map b/vermouth/data/mappings/elnedyn/asn.charmm36.map
@@ -12,16 +12,16 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASN
+
 [from]
 universal
 
 [to]
 elnedyn
 elnedyn22
 
-[ molecule ]
-ASN
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/elnedyn/asp.charmm36.elnedyn22p.map b/vermouth/data/mappings/elnedyn/asp.charmm36.elnedyn22p.map
@@ -12,15 +12,15 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASP
+
 [from]
 universal
 
 [to]
 elnedyn22p
 
-[ molecule ]
-ASP
-
 [ martini ]
 BB SC1
 

diff --git a/vermouth/data/mappings/elnedyn/asp.charmm36.map b/vermouth/data/mappings/elnedyn/asp.charmm36.map
@@ -12,16 +12,16 @@
 ; See the License for the specific language governing permissions and
 ; limitations under the License.
 
+[ molecule ]
+ASP
+
 [from]
 universal
 
 [to]
 elnedyn
 elnedyn22
 
-[ molecule ]
-ASP
-
 [ martini ]
 BB SC1